REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wlq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYHLEDNWV GSAFLSTFTH EAIADPTHGR VNYVDQATAL AKNLTYASGD DATA SEQUENCE TLILRADHTT TLSPSGPGRN SVRIRSIKTY TTHVAVFDVR HMPQGcGTWP DATA SEQUENCE AAWETDEGDW PNGGSVDIIE GVNDQSPNAM TLHTGANcAM PASRTMTGHA DATA SEQUENCE TNNNcDVNTD GNTGcGVQAP TANSYGPSFN ANGGGWYAME RTNSFIKVWF DATA SEQUENCE FPRNAGNVPN DIASGPATIN TDNWGTPTAF FPNTNcDIGS HFDANNIIIN DATA SEQUENCE LTFcGDWAGQ ASIFNGAGcP GScVDYVNNN PSAFANAYWD IASVRVYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.403 177.584 -0.302 0.000 1.274 1 A CA 0.000 51.939 52.037 -0.163 0.000 0.836 1 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 2 T N 0.907 115.200 114.554 -0.434 0.000 2.767 2 T HA 0.650 5.000 4.350 0.000 0.000 0.288 2 T C -0.899 173.453 174.700 -0.580 0.000 0.963 2 T CA 0.386 62.255 62.100 -0.386 0.000 1.019 2 T CB 0.354 69.068 68.868 -0.256 0.000 0.923 2 T HN 0.256 nan 8.240 nan 0.000 0.468 3 Y N 0.850 120.975 120.300 -0.291 0.000 2.605 3 Y HA 0.568 5.119 4.550 0.000 0.000 0.343 3 Y C 0.152 175.880 175.900 -0.287 0.000 1.036 3 Y CA -1.185 56.821 58.100 -0.156 0.000 1.065 3 Y CB 1.785 40.228 38.460 -0.029 0.000 1.288 3 Y HN 0.668 nan 8.280 nan 0.000 0.481 4 H N 0.256 119.531 119.070 0.341 0.000 2.747 4 H HA 0.414 4.970 4.556 0.000 0.000 0.371 4 H C -1.293 174.179 175.328 0.241 0.000 1.161 4 H CA -1.098 55.121 56.048 0.286 0.000 1.167 4 H CB 1.692 31.532 29.762 0.130 0.000 1.732 4 H HN 0.486 nan 8.280 nan 0.000 0.544 5 L N 1.787 123.131 121.223 0.201 0.000 2.540 5 L HA -0.005 4.335 4.340 0.000 0.000 0.276 5 L C 1.044 177.808 176.870 -0.177 0.000 1.212 5 L CA 0.632 55.303 54.840 -0.283 0.000 0.893 5 L CB 0.367 42.270 42.059 -0.261 0.000 1.138 5 L HN 0.829 nan 8.230 nan 0.000 0.491 6 E N 2.212 122.238 120.200 -0.290 0.000 2.306 6 E HA 0.178 4.528 4.350 0.000 0.000 0.201 6 E C -0.728 175.719 176.600 -0.256 0.000 0.874 6 E CA 0.485 56.787 56.400 -0.163 0.000 0.972 6 E CB 0.528 30.203 29.700 -0.041 0.000 0.957 6 E HN 0.738 nan 8.360 nan 0.000 0.492 7 D N 0.106 120.204 120.400 -0.502 0.000 2.857 7 D HA 0.216 4.856 4.640 0.000 0.000 0.227 7 D C -1.482 174.256 176.300 -0.937 0.000 1.192 7 D CA -0.534 53.014 54.000 -0.755 0.000 0.857 7 D CB 1.659 41.768 40.800 -1.151 0.000 1.645 7 D HN -0.021 nan 8.370 nan 0.000 0.482 8 N N 1.954 120.191 118.700 -0.772 0.000 2.576 8 N HA 0.212 4.952 4.740 0.000 0.000 0.269 8 N C -1.592 173.676 175.510 -0.404 0.000 1.058 8 N CA -0.534 52.201 53.050 -0.525 0.000 0.860 8 N CB 0.882 39.202 38.487 -0.278 0.000 1.249 8 N HN 0.248 nan 8.380 nan 0.000 0.525 9 W N 3.860 125.004 121.300 -0.259 0.000 2.376 9 W HA 0.608 5.268 4.660 0.000 0.000 0.312 9 W C -0.756 175.511 176.519 -0.419 0.000 1.060 9 W CA -0.742 56.273 57.345 -0.550 0.000 1.221 9 W CB 1.071 29.900 29.460 -1.051 0.000 1.281 9 W HN 0.036 nan 8.180 nan 0.000 0.456 10 V N 2.795 122.692 119.914 -0.027 0.000 2.760 10 V HA 0.730 4.851 4.120 0.000 0.000 0.309 10 V C 0.686 176.914 176.094 0.224 0.000 1.077 10 V CA -0.018 62.396 62.300 0.190 0.000 0.910 10 V CB 1.162 33.061 31.823 0.126 0.000 1.008 10 V HN 0.881 nan 8.190 nan 0.000 0.424 11 G N 4.281 113.292 108.800 0.352 0.000 2.591 11 G HA2 -0.330 3.630 3.960 0.000 0.000 0.298 11 G HA3 -0.330 3.630 3.960 0.000 0.000 0.298 11 G C 1.260 176.287 174.900 0.213 0.000 1.195 11 G CA 1.150 46.378 45.100 0.214 0.000 0.989 11 G HN 1.732 nan 8.290 nan 0.000 0.551 12 S N 0.759 116.511 115.700 0.087 0.000 2.507 12 S HA 0.268 4.738 4.470 0.000 0.000 0.235 12 S C 2.556 177.201 174.600 0.074 0.000 0.988 12 S CA 1.673 59.907 58.200 0.056 0.000 0.944 12 S CB -0.389 62.814 63.200 0.006 0.000 0.762 12 S HN 2.032 nan 8.310 nan 0.000 0.526 13 A N 1.255 124.112 122.820 0.062 0.000 1.978 13 A HA 0.038 4.359 4.320 0.000 0.000 0.220 13 A C 1.727 179.282 177.584 -0.049 0.000 1.170 13 A CA 1.288 53.331 52.037 0.011 0.000 0.636 13 A CB -1.112 17.892 19.000 0.007 0.000 0.810 13 A HN 0.568 nan 8.150 nan 0.000 0.448 14 F N -0.065 119.854 119.950 -0.052 0.000 2.333 14 F HA -0.068 4.460 4.527 0.000 0.000 0.300 14 F C 1.884 177.641 175.800 -0.071 0.000 1.083 14 F CA 0.989 58.873 58.000 -0.193 0.000 1.395 14 F CB -0.304 38.486 39.000 -0.351 0.000 1.056 14 F HN 0.124 nan 8.300 nan 0.000 0.529 15 L N -0.799 120.511 121.223 0.144 0.000 2.291 15 L HA -0.111 4.229 4.340 0.000 0.000 0.214 15 L C 2.134 179.053 176.870 0.082 0.000 1.120 15 L CA 1.285 56.194 54.840 0.114 0.000 0.799 15 L CB -0.584 41.516 42.059 0.069 0.000 0.925 15 L HN 0.186 nan 8.230 nan 0.000 0.446 16 S N -2.940 112.795 115.700 0.059 0.000 2.512 16 S HA -0.005 4.465 4.470 0.000 0.000 0.216 16 S C 1.552 176.167 174.600 0.025 0.000 1.006 16 S CA 0.324 58.548 58.200 0.039 0.000 0.915 16 S CB 0.022 63.241 63.200 0.033 0.000 0.824 16 S HN 0.417 nan 8.310 nan 0.000 0.497 17 T N -1.779 112.780 114.554 0.009 0.000 3.010 17 T HA 0.468 4.818 4.350 0.000 0.000 0.257 17 T C -0.139 174.469 174.700 -0.154 0.000 1.020 17 T CA -0.313 61.744 62.100 -0.072 0.000 0.938 17 T CB -0.262 68.498 68.868 -0.179 0.000 1.049 17 T HN 0.196 nan 8.240 nan 0.000 0.522 18 F N 2.333 122.136 119.950 -0.245 0.000 2.598 18 F HA 0.681 5.208 4.527 0.000 0.000 0.327 18 F C 0.489 176.241 175.800 -0.079 0.000 1.057 18 F CA -1.067 56.814 58.000 -0.198 0.000 0.957 18 F CB 2.055 40.943 39.000 -0.187 0.000 1.278 18 F HN 0.068 nan 8.300 nan 0.000 0.484 19 T N -2.221 112.384 114.554 0.086 0.000 2.932 19 T HA 0.549 4.899 4.350 0.000 0.000 0.289 19 T C -1.060 173.713 174.700 0.123 0.000 1.039 19 T CA -0.746 61.419 62.100 0.109 0.000 1.024 19 T CB 1.196 70.079 68.868 0.024 0.000 1.090 19 T HN 0.409 nan 8.240 nan 0.000 0.496 20 H N 0.663 119.730 119.070 -0.005 0.000 2.527 20 H HA 0.404 4.960 4.556 0.000 0.000 0.321 20 H C 0.004 175.301 175.328 -0.052 0.000 1.087 20 H CA -0.455 55.576 56.048 -0.028 0.000 1.337 20 H CB 0.679 30.437 29.762 -0.007 0.000 1.440 20 H HN 0.611 nan 8.280 nan 0.000 0.490 21 E N 1.941 122.121 120.200 -0.032 0.000 2.046 21 E HA 0.406 4.756 4.350 0.000 0.000 0.279 21 E C -0.526 176.060 176.600 -0.024 0.000 0.989 21 E CA -0.736 55.626 56.400 -0.063 0.000 0.798 21 E CB 1.031 30.638 29.700 -0.156 0.000 1.086 21 E HN 0.613 nan 8.360 nan 0.000 0.399 22 A N 5.624 128.470 122.820 0.043 0.000 3.016 22 A HA 0.362 4.682 4.320 0.000 0.000 0.303 22 A C 0.080 177.715 177.584 0.085 0.000 1.507 22 A CA -0.408 51.684 52.037 0.092 0.000 1.196 22 A CB -0.826 18.221 19.000 0.078 0.000 1.169 22 A HN 0.654 nan 8.150 nan 0.000 0.544 23 I N -1.868 118.773 120.570 0.119 0.000 2.785 23 I HA 0.845 5.015 4.170 0.000 0.000 0.302 23 I C 0.301 176.509 176.117 0.151 0.000 1.069 23 I CA -1.323 60.035 61.300 0.098 0.000 1.045 23 I CB 2.029 40.055 38.000 0.044 0.000 1.236 23 I HN 0.302 nan 8.210 nan 0.000 0.429 24 A N 2.701 125.572 122.820 0.084 0.000 2.540 24 A HA 0.054 4.374 4.320 0.000 0.000 0.239 24 A C -0.072 177.548 177.584 0.060 0.000 1.061 24 A CA 0.163 52.238 52.037 0.062 0.000 0.758 24 A CB -0.154 18.870 19.000 0.039 0.000 0.991 24 A HN 0.825 nan 8.150 nan 0.000 0.502 25 D N 2.768 123.181 120.400 0.022 0.000 2.382 25 D HA 0.231 4.871 4.640 0.000 0.000 0.259 25 D C -1.509 174.682 176.300 -0.183 0.000 1.224 25 D CA -1.529 52.467 54.000 -0.008 0.000 0.894 25 D CB 0.888 41.612 40.800 -0.127 0.000 1.127 25 D HN 0.171 nan 8.370 nan 0.000 0.487 26 P HA -0.082 nan 4.420 nan 0.000 0.222 26 P C 0.756 177.692 177.300 -0.608 0.000 1.147 26 P CA 1.133 64.016 63.100 -0.362 0.000 0.790 26 P CB 0.086 31.620 31.700 -0.278 0.000 0.780 27 T N -5.863 108.417 114.554 -0.456 0.000 3.163 27 T HA 0.114 4.465 4.350 0.000 0.000 0.252 27 T C 0.117 174.744 174.700 -0.122 0.000 1.056 27 T CA -0.323 61.596 62.100 -0.301 0.000 0.947 27 T CB -1.209 67.475 68.868 -0.306 0.000 1.016 27 T HN 0.207 nan 8.240 nan 0.000 0.554 28 H N -0.515 118.556 119.070 0.002 0.000 2.862 28 H HA -0.096 4.460 4.556 0.000 0.000 0.290 28 H C 0.969 176.318 175.328 0.034 0.000 1.211 28 H CA 0.206 56.266 56.048 0.021 0.000 1.140 28 H CB -1.761 28.024 29.762 0.039 0.000 1.341 28 H HN 0.703 nan 8.280 nan 0.000 0.392 29 G N 0.107 108.941 108.800 0.057 0.000 2.580 29 G HA2 0.348 4.308 3.960 0.000 0.000 0.278 29 G HA3 0.348 4.308 3.960 0.000 0.000 0.278 29 G C 0.213 175.132 174.900 0.030 0.000 1.212 29 G CA -0.847 44.296 45.100 0.072 0.000 0.939 29 G HN 0.245 nan 8.290 nan 0.000 0.513 30 R N -0.148 120.388 120.500 0.060 0.000 4.138 30 R HA 0.407 4.747 4.340 0.000 0.000 0.206 30 R C -0.827 175.455 176.300 -0.030 0.000 1.667 30 R CA -0.168 55.930 56.100 -0.004 0.000 1.481 30 R CB -0.654 29.630 30.300 -0.026 0.000 1.388 30 R HN 0.271 nan 8.270 nan 0.000 0.776 31 V N 2.122 121.994 119.914 -0.070 0.000 2.925 31 V HA 0.508 4.628 4.120 0.000 0.000 0.311 31 V C -1.590 174.388 176.094 -0.193 0.000 1.104 31 V CA -1.064 61.159 62.300 -0.129 0.000 0.954 31 V CB 2.620 34.261 31.823 -0.303 0.000 1.022 31 V HN 0.648 nan 8.190 nan 0.000 0.427 32 N N 3.623 122.233 118.700 -0.150 0.000 2.569 32 N HA 0.427 5.167 4.740 0.000 0.000 0.254 32 N C -1.741 173.771 175.510 0.002 0.000 1.004 32 N CA -0.361 52.644 53.050 -0.076 0.000 0.904 32 N CB 0.724 39.196 38.487 -0.026 0.000 1.165 32 N HN 0.544 nan 8.380 nan 0.000 0.513 33 Y N 2.490 122.818 120.300 0.048 0.000 2.436 33 Y HA 0.170 4.721 4.550 0.000 0.000 0.336 33 Y C 0.778 176.715 175.900 0.061 0.000 1.049 33 Y CA -0.780 57.355 58.100 0.057 0.000 1.294 33 Y CB 0.350 38.832 38.460 0.036 0.000 1.179 33 Y HN 0.252 nan 8.280 nan 0.000 0.520 34 V N 1.080 121.149 119.914 0.259 0.000 2.837 34 V HA 0.542 4.662 4.120 0.000 0.000 0.310 34 V C 0.053 176.238 176.094 0.152 0.000 1.059 34 V CA -1.165 61.232 62.300 0.161 0.000 1.004 34 V CB 1.523 33.419 31.823 0.121 0.000 1.045 34 V HN 0.673 nan 8.190 nan 0.000 0.465 35 D N 1.313 121.761 120.400 0.079 0.000 2.398 35 D HA 0.073 4.713 4.640 0.000 0.000 0.247 35 D C 0.943 177.182 176.300 -0.101 0.000 1.227 35 D CA 0.125 54.148 54.000 0.038 0.000 0.980 35 D CB 0.939 41.748 40.800 0.015 0.000 1.106 35 D HN 0.756 nan 8.370 nan 0.000 0.493 36 Q N -0.046 119.612 119.800 -0.237 0.000 2.050 36 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 36 Q C 2.017 177.822 176.000 -0.325 0.000 0.980 36 Q CA 2.095 57.521 55.803 -0.628 0.000 0.840 36 Q CB -0.427 28.069 28.738 -0.403 0.000 0.898 36 Q HN 0.625 nan 8.270 nan 0.000 0.424 37 A N -0.249 122.477 122.820 -0.157 0.000 1.902 37 A HA -0.191 4.129 4.320 0.000 0.000 0.217 37 A C 2.240 179.785 177.584 -0.066 0.000 1.181 37 A CA 1.984 53.968 52.037 -0.089 0.000 0.623 37 A CB -1.045 17.925 19.000 -0.050 0.000 0.818 37 A HN 0.505 nan 8.150 nan 0.000 0.443 38 T N 0.261 114.783 114.554 -0.052 0.000 2.777 38 T HA 0.018 4.368 4.350 0.000 0.000 0.266 38 T C 2.221 176.916 174.700 -0.007 0.000 1.040 38 T CA 1.490 63.581 62.100 -0.016 0.000 1.141 38 T CB -0.442 68.430 68.868 0.006 0.000 0.868 38 T HN 0.595 nan 8.240 nan 0.000 0.444 39 A N 1.211 124.013 122.820 -0.030 0.000 1.902 39 A HA 0.022 4.343 4.320 0.000 0.000 0.217 39 A C 2.290 179.888 177.584 0.022 0.000 1.181 39 A CA 1.198 53.248 52.037 0.023 0.000 0.623 39 A CB -0.805 18.217 19.000 0.037 0.000 0.818 39 A HN 0.468 nan 8.150 nan 0.000 0.443 40 L N -0.943 120.260 121.223 -0.033 0.000 2.072 40 L HA -0.125 4.215 4.340 0.000 0.000 0.205 40 L C 3.072 179.959 176.870 0.029 0.000 1.079 40 L CA 0.927 55.771 54.840 0.006 0.000 0.752 40 L CB -0.505 41.536 42.059 -0.029 0.000 0.906 40 L HN 0.416 nan 8.230 nan 0.000 0.436 41 A N 0.079 122.905 122.820 0.010 0.000 1.933 41 A HA -0.188 4.132 4.320 0.000 0.000 0.218 41 A C 2.183 179.782 177.584 0.026 0.000 1.175 41 A CA 1.533 53.580 52.037 0.016 0.000 0.628 41 A CB -0.263 18.740 19.000 0.005 0.000 0.814 41 A HN 0.332 nan 8.150 nan 0.000 0.444 42 K N -1.397 119.021 120.400 0.030 0.000 2.404 42 K HA 0.048 4.368 4.320 0.000 0.000 0.194 42 K C 0.256 176.885 176.600 0.049 0.000 1.023 42 K CA 0.297 56.603 56.287 0.031 0.000 1.094 42 K CB 0.141 32.659 32.500 0.030 0.000 0.841 42 K HN 0.403 nan 8.250 nan 0.000 0.523 43 N N 0.836 119.580 118.700 0.074 0.000 2.747 43 N HA -0.178 4.562 4.740 0.000 0.000 0.249 43 N C 0.189 175.772 175.510 0.122 0.000 1.107 43 N CA 0.364 53.477 53.050 0.105 0.000 0.707 43 N CB -1.431 37.098 38.487 0.069 0.000 1.054 43 N HN 0.211 nan 8.380 nan 0.000 0.555 44 L N -1.981 119.320 121.223 0.130 0.000 2.341 44 L HA 0.079 4.419 4.340 0.000 0.000 0.214 44 L C 0.495 177.483 176.870 0.197 0.000 1.115 44 L CA 0.957 55.897 54.840 0.166 0.000 0.820 44 L CB 0.035 42.193 42.059 0.166 0.000 0.944 44 L HN 0.136 nan 8.230 nan 0.000 0.452 45 T N -1.034 113.637 114.554 0.195 0.000 2.824 45 T HA 0.414 4.764 4.350 0.000 0.000 0.282 45 T C -1.617 173.213 174.700 0.215 0.000 0.993 45 T CA -0.296 61.929 62.100 0.209 0.000 0.967 45 T CB 1.864 70.901 68.868 0.281 0.000 0.960 45 T HN -0.080 nan 8.240 nan 0.000 0.441 46 Y N 1.992 122.325 120.300 0.056 0.000 2.354 46 Y HA 0.602 5.152 4.550 0.000 0.000 0.330 46 Y C -1.196 174.728 175.900 0.039 0.000 1.011 46 Y CA -0.918 57.206 58.100 0.040 0.000 1.099 46 Y CB 1.172 39.646 38.460 0.024 0.000 1.179 46 Y HN 0.764 nan 8.280 nan 0.000 0.442 47 A N 4.644 127.214 122.820 -0.418 0.000 2.605 47 A HA 0.705 5.025 4.320 0.000 0.000 0.293 47 A C -1.116 176.281 177.584 -0.313 0.000 1.216 47 A CA -0.171 51.733 52.037 -0.222 0.000 0.742 47 A CB 0.834 19.808 19.000 -0.043 0.000 1.170 47 A HN 0.654 nan 8.150 nan 0.000 0.443 48 S N 1.451 116.976 115.700 -0.291 0.000 2.543 48 S HA 0.704 5.175 4.470 0.000 0.000 0.274 48 S C 0.479 175.057 174.600 -0.035 0.000 1.149 48 S CA 0.911 58.984 58.200 -0.211 0.000 0.866 48 S CB 0.864 63.822 63.200 -0.403 0.000 1.111 48 S HN 2.704 nan 8.310 nan 0.000 0.457 49 G N 3.687 112.493 108.800 0.010 0.000 2.583 49 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 49 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 49 G C -0.110 174.835 174.900 0.075 0.000 1.203 49 G CA 0.933 46.064 45.100 0.053 0.000 0.987 49 G HN 1.344 nan 8.290 nan 0.000 0.554 50 D N 0.467 120.923 120.400 0.093 0.000 2.587 50 D HA 0.427 5.067 4.640 0.000 0.000 0.233 50 D C 0.450 176.833 176.300 0.138 0.000 1.213 50 D CA 0.570 54.639 54.000 0.114 0.000 0.827 50 D CB -0.006 40.856 40.800 0.103 0.000 1.006 50 D HN 0.478 nan 8.370 nan 0.000 0.490 51 T N 0.511 115.147 114.554 0.137 0.000 2.916 51 T HA 0.470 4.820 4.350 0.000 0.000 0.298 51 T C -1.170 173.604 174.700 0.123 0.000 1.031 51 T CA -0.734 61.456 62.100 0.151 0.000 0.993 51 T CB 1.981 70.959 68.868 0.183 0.000 1.045 51 T HN 0.104 nan 8.240 nan 0.000 0.454 52 L N 4.633 125.905 121.223 0.081 0.000 2.325 52 L HA 0.672 5.012 4.340 0.000 0.000 0.281 52 L C -1.426 175.478 176.870 0.057 0.000 1.004 52 L CA -0.651 54.169 54.840 -0.033 0.000 0.823 52 L CB 0.745 42.563 42.059 -0.401 0.000 1.236 52 L HN 0.512 nan 8.230 nan 0.000 0.415 53 I N 6.483 127.137 120.570 0.141 0.000 2.404 53 I HA 0.409 4.579 4.170 0.000 0.000 0.293 53 I C -0.640 175.587 176.117 0.183 0.000 0.992 53 I CA -0.511 60.913 61.300 0.207 0.000 1.149 53 I CB 1.600 39.715 38.000 0.192 0.000 1.315 53 I HN 0.559 nan 8.210 nan 0.000 0.446 54 L N 7.147 128.520 121.223 0.251 0.000 2.372 54 L HA 0.594 4.934 4.340 0.000 0.000 0.274 54 L C -0.149 176.931 176.870 0.350 0.000 0.988 54 L CA -0.662 54.326 54.840 0.246 0.000 0.833 54 L CB 1.628 43.795 42.059 0.181 0.000 1.236 54 L HN 0.667 nan 8.230 nan 0.000 0.410 55 R N 2.478 123.153 120.500 0.292 0.000 2.867 55 R HA 0.950 5.290 4.340 0.000 0.000 0.268 55 R C -1.003 175.473 176.300 0.293 0.000 1.014 55 R CA -0.830 55.455 56.100 0.308 0.000 0.946 55 R CB 1.807 32.266 30.300 0.266 0.000 1.208 55 R HN 0.466 nan 8.270 nan 0.000 0.477 56 A N 0.651 123.668 122.820 0.329 0.000 2.286 56 A HA 0.220 4.540 4.320 0.000 0.000 0.286 56 A C -0.538 177.229 177.584 0.305 0.000 1.097 56 A CA -0.537 51.705 52.037 0.341 0.000 0.821 56 A CB 0.560 19.859 19.000 0.498 0.000 1.076 56 A HN 0.821 nan 8.150 nan 0.000 0.490 57 D N 0.755 121.266 120.400 0.185 0.000 2.450 57 D HA -0.022 4.618 4.640 0.000 0.000 0.247 57 D C 0.295 176.686 176.300 0.152 0.000 1.162 57 D CA 0.345 54.402 54.000 0.096 0.000 0.879 57 D CB 0.262 41.067 40.800 0.008 0.000 1.163 57 D HN 0.652 nan 8.370 nan 0.000 0.472 58 H N 1.290 120.425 119.070 0.109 0.000 2.510 58 H HA 0.177 4.733 4.556 0.000 0.000 0.266 58 H C 0.356 175.729 175.328 0.075 0.000 1.146 58 H CA -0.053 56.081 56.048 0.144 0.000 0.993 58 H CB -0.133 29.730 29.762 0.167 0.000 1.727 58 H HN 0.394 nan 8.280 nan 0.000 0.590 59 T N -2.958 111.506 114.554 -0.150 0.000 3.010 59 T HA 0.103 4.453 4.350 0.000 0.000 0.252 59 T C 0.742 175.403 174.700 -0.065 0.000 0.963 59 T CA 0.103 62.129 62.100 -0.124 0.000 0.952 59 T CB -0.118 68.632 68.868 -0.198 0.000 1.182 59 T HN 0.108 nan 8.240 nan 0.000 0.495 60 T N 3.598 118.115 114.554 -0.062 0.000 2.851 60 T HA 0.422 4.772 4.350 0.000 0.000 0.298 60 T C -0.239 174.434 174.700 -0.044 0.000 0.977 60 T CA -0.004 62.065 62.100 -0.052 0.000 1.126 60 T CB 1.065 69.899 68.868 -0.056 0.000 0.916 60 T HN 0.207 nan 8.240 nan 0.000 0.529 61 T N 5.077 119.607 114.554 -0.041 0.000 2.749 61 T HA 0.343 4.693 4.350 0.000 0.000 0.295 61 T C 0.578 175.249 174.700 -0.048 0.000 0.936 61 T CA -0.523 61.551 62.100 -0.042 0.000 1.060 61 T CB 0.063 68.909 68.868 -0.036 0.000 0.904 61 T HN 0.325 nan 8.240 nan 0.000 0.500 62 L N 2.572 123.759 121.223 -0.060 0.000 2.417 62 L HA 0.324 4.664 4.340 0.000 0.000 0.268 62 L C 1.125 177.967 176.870 -0.047 0.000 1.158 62 L CA -0.595 54.207 54.840 -0.063 0.000 0.819 62 L CB 0.666 42.673 42.059 -0.087 0.000 1.112 62 L HN 0.539 nan 8.230 nan 0.000 0.458 63 S N 2.465 118.140 115.700 -0.041 0.000 2.505 63 S HA 0.201 4.671 4.470 0.000 0.000 0.276 63 S C -1.537 173.043 174.600 -0.033 0.000 1.274 63 S CA -1.267 56.914 58.200 -0.032 0.000 1.053 63 S CB 1.006 64.190 63.200 -0.026 0.000 0.919 63 S HN 0.370 nan 8.310 nan 0.000 0.490 64 P HA -0.074 nan 4.420 nan 0.000 0.218 64 P C 0.997 178.283 177.300 -0.023 0.000 1.148 64 P CA 1.006 64.091 63.100 -0.026 0.000 0.822 64 P CB -0.015 31.673 31.700 -0.020 0.000 0.784 65 S N -2.305 113.384 115.700 -0.019 0.000 2.597 65 S HA 0.358 4.828 4.470 0.000 0.000 0.224 65 S C 0.984 175.574 174.600 -0.017 0.000 0.955 65 S CA -0.238 57.953 58.200 -0.016 0.000 0.933 65 S CB -0.565 62.628 63.200 -0.012 0.000 0.788 65 S HN 0.097 nan 8.310 nan 0.000 0.488 66 G N 1.535 110.322 108.800 -0.022 0.000 2.642 66 G HA2 0.670 4.630 3.960 0.000 0.000 0.291 66 G HA3 0.670 4.630 3.960 0.000 0.000 0.291 66 G C -3.068 171.815 174.900 -0.028 0.000 1.345 66 G CA -2.096 42.990 45.100 -0.023 0.000 1.043 66 G HN 0.220 nan 8.290 nan 0.000 0.528 67 P HA 0.266 nan 4.420 nan 0.000 0.273 67 P C 0.670 177.936 177.300 -0.057 0.000 1.250 67 P CA -0.086 62.993 63.100 -0.034 0.000 0.793 67 P CB 0.477 32.161 31.700 -0.026 0.000 1.011 68 G N 0.065 108.824 108.800 -0.069 0.000 2.553 68 G HA2 0.193 4.153 3.960 0.000 0.000 0.278 68 G HA3 0.193 4.153 3.960 0.000 0.000 0.278 68 G C -0.483 174.333 174.900 -0.140 0.000 1.349 68 G CA -0.570 44.465 45.100 -0.109 0.000 1.037 68 G HN 0.495 nan 8.290 nan 0.000 0.508 69 R N -0.011 120.346 120.500 -0.238 0.000 2.442 69 R HA 0.061 4.401 4.340 0.000 0.000 0.291 69 R C -0.247 175.982 176.300 -0.118 0.000 1.069 69 R CA -0.469 55.453 56.100 -0.296 0.000 1.022 69 R CB 0.094 29.946 30.300 -0.746 0.000 0.976 69 R HN 0.438 nan 8.270 nan 0.000 0.443 70 N N 1.440 120.111 118.700 -0.048 0.000 2.458 70 N HA 0.055 4.795 4.740 0.000 0.000 0.258 70 N C -0.689 174.905 175.510 0.140 0.000 1.219 70 N CA 0.361 53.437 53.050 0.044 0.000 0.902 70 N CB 1.507 40.023 38.487 0.048 0.000 1.076 70 N HN 0.567 nan 8.380 nan 0.000 0.455 71 S N -0.203 115.615 115.700 0.197 0.000 2.703 71 S HA 0.703 5.173 4.470 0.000 0.000 0.273 71 S C -1.592 173.239 174.600 0.386 0.000 1.178 71 S CA -0.695 57.679 58.200 0.290 0.000 0.838 71 S CB 0.428 63.810 63.200 0.304 0.000 1.178 71 S HN 0.301 nan 8.310 nan 0.000 0.494 72 V N 0.299 120.445 119.914 0.387 0.000 2.962 72 V HA 0.899 5.019 4.120 0.000 0.000 0.313 72 V C -0.890 175.226 176.094 0.038 0.000 1.099 72 V CA -0.936 61.519 62.300 0.258 0.000 0.971 72 V CB 1.744 33.666 31.823 0.165 0.000 1.028 72 V HN 1.027 nan 8.190 nan 0.000 0.430 73 R N 3.430 123.746 120.500 -0.305 0.000 2.500 73 R HA 0.738 5.078 4.340 0.000 0.000 0.299 73 R C -1.097 174.982 176.300 -0.369 0.000 1.038 73 R CA -0.597 55.219 56.100 -0.474 0.000 0.903 73 R CB 1.563 31.242 30.300 -1.035 0.000 1.177 73 R HN 1.062 nan 8.270 nan 0.000 0.455 74 I N 0.115 120.502 120.570 -0.306 0.000 2.525 74 I HA 0.655 4.825 4.170 0.000 0.000 0.301 74 I C -0.861 175.246 176.117 -0.018 0.000 0.992 74 I CA -1.025 60.139 61.300 -0.227 0.000 1.162 74 I CB 1.950 39.753 38.000 -0.329 0.000 1.332 74 I HN 0.595 nan 8.210 nan 0.000 0.458 75 R N 3.786 124.304 120.500 0.030 0.000 2.574 75 R HA 0.430 4.770 4.340 0.000 0.000 0.288 75 R C -0.681 175.324 176.300 -0.493 0.000 1.004 75 R CA -0.471 55.529 56.100 -0.167 0.000 0.895 75 R CB 1.924 32.100 30.300 -0.207 0.000 1.191 75 R HN 0.993 nan 8.270 nan 0.000 0.444 76 S N 3.857 118.963 115.700 -0.990 0.000 2.560 76 S HA 0.089 4.560 4.470 0.000 0.000 0.284 76 S C 1.502 175.729 174.600 -0.621 0.000 1.327 76 S CA -0.529 56.812 58.200 -1.432 0.000 1.055 76 S CB 0.621 63.163 63.200 -1.096 0.000 0.868 76 S HN 0.667 nan 8.310 nan 0.000 0.506 77 I N 1.279 121.553 120.570 -0.493 0.000 2.252 77 I HA -0.091 4.079 4.170 0.000 0.000 0.245 77 I C 1.376 177.356 176.117 -0.229 0.000 1.102 77 I CA 1.067 62.210 61.300 -0.261 0.000 1.385 77 I CB -0.176 37.724 38.000 -0.168 0.000 1.064 77 I HN 0.629 nan 8.210 nan 0.000 0.414 78 K N 0.962 121.228 120.400 -0.223 0.000 2.168 78 K HA 0.200 4.520 4.320 0.000 0.000 0.258 78 K C 0.137 176.453 176.600 -0.472 0.000 1.010 78 K CA -0.063 56.043 56.287 -0.302 0.000 0.929 78 K CB 0.849 33.197 32.500 -0.254 0.000 0.998 78 K HN 0.159 nan 8.250 nan 0.000 0.479 79 T N -1.365 112.823 114.554 -0.609 0.000 2.942 79 T HA 0.563 4.913 4.350 0.000 0.000 0.289 79 T C -1.030 173.134 174.700 -0.893 0.000 1.044 79 T CA -0.805 60.967 62.100 -0.546 0.000 1.023 79 T CB 0.618 69.338 68.868 -0.247 0.000 1.123 79 T HN 0.389 nan 8.240 nan 0.000 0.512 80 Y N -0.562 119.651 120.300 -0.146 0.000 2.534 80 Y HA 0.558 5.108 4.550 0.000 0.000 0.345 80 Y C 1.230 177.069 175.900 -0.102 0.000 1.031 80 Y CA -0.746 57.204 58.100 -0.249 0.000 1.022 80 Y CB 2.478 40.463 38.460 -0.792 0.000 1.292 80 Y HN 1.034 nan 8.280 nan 0.000 0.459 81 T N -3.445 111.210 114.554 0.168 0.000 3.422 81 T HA 0.174 4.524 4.350 0.000 0.000 0.192 81 T C 0.240 175.159 174.700 0.365 0.000 0.857 81 T CA -0.027 62.210 62.100 0.229 0.000 1.400 81 T CB -0.352 68.605 68.868 0.147 0.000 1.864 81 T HN 0.390 nan 8.240 nan 0.000 0.415 82 T N 3.322 118.044 114.554 0.280 0.000 2.737 82 T HA 0.499 4.849 4.350 0.000 0.000 0.296 82 T C -0.537 174.395 174.700 0.386 0.000 0.922 82 T CA -0.298 61.967 62.100 0.274 0.000 1.079 82 T CB -0.399 68.586 68.868 0.195 0.000 0.892 82 T HN 0.819 nan 8.240 nan 0.000 0.514 83 H N 0.259 119.388 119.070 0.099 0.000 2.950 83 H HA 0.531 5.087 4.556 0.000 0.000 0.307 83 H C -2.096 173.108 175.328 -0.206 0.000 1.403 83 H CA -0.929 55.115 56.048 -0.007 0.000 1.145 83 H CB 0.404 30.194 29.762 0.046 0.000 1.844 83 H HN 0.281 nan 8.280 nan 0.000 0.515 84 V N 0.679 120.385 119.914 -0.347 0.000 2.540 84 V HA 0.716 4.837 4.120 0.000 0.000 0.302 84 V C 0.106 176.226 176.094 0.042 0.000 1.035 84 V CA -0.274 61.863 62.300 -0.272 0.000 0.873 84 V CB 1.119 32.718 31.823 -0.374 0.000 0.992 84 V HN 1.043 nan 8.190 nan 0.000 0.428 85 A N 4.441 127.332 122.820 0.118 0.000 2.331 85 A HA 0.877 5.197 4.320 0.000 0.000 0.320 85 A C -0.923 176.809 177.584 0.247 0.000 1.138 85 A CA -0.540 51.591 52.037 0.156 0.000 0.790 85 A CB 1.533 20.678 19.000 0.241 0.000 1.206 85 A HN 0.691 nan 8.150 nan 0.000 0.470 86 V N 2.626 122.608 119.914 0.113 0.000 2.444 86 V HA 0.462 4.583 4.120 0.000 0.000 0.294 86 V C -1.150 175.032 176.094 0.146 0.000 1.022 86 V CA -0.221 62.240 62.300 0.270 0.000 0.850 86 V CB 0.936 32.923 31.823 0.274 0.000 0.992 86 V HN 0.725 nan 8.190 nan 0.000 0.426 87 F N 2.590 122.798 119.950 0.431 0.000 2.402 87 F HA 0.450 4.977 4.527 0.000 0.000 0.355 87 F C 0.223 176.279 175.800 0.427 0.000 1.123 87 F CA -0.545 57.701 58.000 0.409 0.000 1.021 87 F CB 1.509 40.751 39.000 0.403 0.000 1.160 87 F HN 0.417 nan 8.300 nan 0.000 0.451 88 D N 4.156 124.829 120.400 0.455 0.000 2.443 88 D HA 0.346 4.986 4.640 0.000 0.000 0.221 88 D C -1.130 175.280 176.300 0.182 0.000 1.097 88 D CA -0.095 54.026 54.000 0.201 0.000 0.865 88 D CB 1.147 42.080 40.800 0.223 0.000 1.034 88 D HN 0.193 nan 8.370 nan 0.000 0.511 89 V N 6.183 126.216 119.914 0.199 0.000 2.378 89 V HA 0.345 4.465 4.120 0.000 0.000 0.288 89 V C 1.461 177.680 176.094 0.208 0.000 1.016 89 V CA -0.654 61.867 62.300 0.369 0.000 0.840 89 V CB 1.610 33.847 31.823 0.689 0.000 0.994 89 V HN 0.472 nan 8.190 nan 0.000 0.431 90 R N 1.525 122.132 120.500 0.179 0.000 2.127 90 R HA 0.183 4.523 4.340 0.000 0.000 0.217 90 R C 0.557 176.947 176.300 0.150 0.000 1.074 90 R CA 0.542 56.685 56.100 0.072 0.000 0.991 90 R CB 0.263 30.627 30.300 0.106 0.000 0.895 90 R HN 0.720 nan 8.270 nan 0.000 0.450 91 H N 0.034 119.217 119.070 0.189 0.000 3.038 91 H HA 0.275 4.831 4.556 0.000 0.000 0.362 91 H C -1.438 173.927 175.328 0.062 0.000 1.167 91 H CA -0.677 55.420 56.048 0.083 0.000 1.197 91 H CB 1.747 31.419 29.762 -0.150 0.000 1.840 91 H HN -0.036 nan 8.280 nan 0.000 0.540 92 M N 2.417 121.794 119.600 -0.372 0.000 2.716 92 M HA 0.639 5.120 4.480 0.000 0.000 0.307 92 M C -3.030 172.749 176.300 -0.868 0.000 1.223 92 M CA -2.091 52.701 55.300 -0.847 0.000 0.871 92 M CB 2.810 34.696 32.600 -1.190 0.000 1.739 92 M HN 0.134 nan 8.290 nan 0.000 0.475 93 P HA 0.085 nan 4.420 nan 0.000 0.265 93 P C -1.632 175.406 177.300 -0.437 0.000 1.193 93 P CA 0.131 62.914 63.100 -0.527 0.000 0.765 93 P CB 0.427 31.842 31.700 -0.475 0.000 0.823 94 Q N 1.596 121.267 119.800 -0.215 0.000 2.451 94 Q HA 0.830 5.171 4.340 0.000 0.000 0.281 94 Q C -0.767 175.271 176.000 0.063 0.000 1.099 94 Q CA -1.214 54.509 55.803 -0.134 0.000 0.806 94 Q CB 2.304 30.936 28.738 -0.177 0.000 1.419 94 Q HN 0.580 nan 8.270 nan 0.000 0.427 95 G N -0.181 108.667 108.800 0.080 0.000 2.316 95 G HA2 0.030 3.990 3.960 0.000 0.000 0.468 95 G HA3 0.030 3.990 3.960 0.000 0.000 0.468 95 G C -0.866 174.173 174.900 0.231 0.000 1.523 95 G CA -0.838 44.367 45.100 0.175 0.000 0.972 95 G HN 0.836 nan 8.290 nan 0.000 0.667 96 c N 0.951 119.642 118.600 0.152 0.000 2.642 96 c HA 0.531 5.102 4.570 0.000 0.000 0.420 96 c C 2.010 176.413 174.090 0.521 0.000 1.349 96 c CA 2.091 58.462 56.329 0.070 0.000 1.821 96 c CB 0.008 42.225 42.510 -0.489 0.000 2.637 96 c HN 2.652 nan 8.230 nan 0.000 0.605 97 G N 2.928 112.052 108.800 0.540 0.000 2.217 97 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 97 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 97 G C 0.166 175.310 174.900 0.407 0.000 0.990 97 G CA 0.434 45.876 45.100 0.570 0.000 0.627 97 G HN 1.070 nan 8.290 nan 0.000 0.522 98 T N -2.429 112.310 114.554 0.309 0.000 2.918 98 T HA 0.442 4.792 4.350 0.000 0.000 0.302 98 T C -0.272 174.453 174.700 0.041 0.000 1.045 98 T CA 0.280 62.401 62.100 0.036 0.000 1.114 98 T CB 2.022 70.897 68.868 0.011 0.000 0.965 98 T HN 1.110 nan 8.240 nan 0.000 0.540 99 W N 6.248 127.379 121.300 -0.281 0.000 2.330 99 W HA 0.406 5.066 4.660 -0.000 0.000 0.286 99 W C -3.090 173.338 176.519 -0.151 0.000 1.019 99 W CA -3.080 54.136 57.345 -0.215 0.000 1.485 99 W CB 0.882 30.226 29.460 -0.193 0.000 1.457 99 W HN 0.570 nan 8.180 nan 0.000 0.359 100 P HA 0.679 nan 4.420 nan 0.000 0.282 100 P C -0.985 176.487 177.300 0.286 0.000 1.259 100 P CA -0.149 63.019 63.100 0.114 0.000 0.826 100 P CB 2.561 34.128 31.700 -0.221 0.000 1.064 101 A N 0.679 123.761 122.820 0.436 0.000 2.589 101 A HA 0.716 5.036 4.320 0.000 0.000 0.296 101 A C -1.591 176.252 177.584 0.432 0.000 1.062 101 A CA -0.598 51.652 52.037 0.355 0.000 0.686 101 A CB 1.323 20.322 19.000 -0.002 0.000 1.282 101 A HN 0.540 nan 8.150 nan 0.000 0.404 102 A N 2.292 125.278 122.820 0.276 0.000 2.335 102 A HA 0.896 5.216 4.320 0.000 0.000 0.304 102 A C -0.693 177.035 177.584 0.240 0.000 1.118 102 A CA -0.396 51.670 52.037 0.049 0.000 0.757 102 A CB 0.609 19.333 19.000 -0.460 0.000 1.188 102 A HN 1.946 nan 8.150 nan 0.000 0.460 103 W N 0.864 122.159 121.300 -0.009 0.000 2.923 103 W HA 0.714 5.375 4.660 0.000 0.000 0.373 103 W C -1.373 175.260 176.519 0.190 0.000 1.205 103 W CA -0.806 56.597 57.345 0.097 0.000 1.180 103 W CB 0.314 29.836 29.460 0.103 0.000 1.477 103 W HN 0.613 nan 8.180 nan 0.000 0.581 104 E N 0.564 120.968 120.200 0.339 0.000 2.293 104 E HA 0.615 4.966 4.350 0.000 0.000 0.270 104 E C -1.176 175.569 176.600 0.242 0.000 0.879 104 E CA -0.618 55.888 56.400 0.176 0.000 0.756 104 E CB 3.032 32.930 29.700 0.329 0.000 1.208 104 E HN 0.399 nan 8.360 nan 0.000 0.428 105 T N 0.504 115.097 114.554 0.064 0.000 2.733 105 T HA 0.143 4.493 4.350 0.000 0.000 0.312 105 T C -2.129 172.629 174.700 0.097 0.000 1.590 105 T CA -0.715 61.498 62.100 0.188 0.000 1.005 105 T CB 1.641 70.685 68.868 0.295 0.000 1.528 105 T HN 0.418 nan 8.240 nan 0.000 0.496 106 D N 1.152 121.642 120.400 0.150 0.000 2.460 106 D HA 0.371 5.011 4.640 0.000 0.000 0.232 106 D C 0.903 177.286 176.300 0.139 0.000 1.079 106 D CA -0.328 53.725 54.000 0.088 0.000 0.864 106 D CB 1.291 42.132 40.800 0.068 0.000 1.048 106 D HN 0.584 nan 8.370 nan 0.000 0.523 107 E N 1.725 121.971 120.200 0.077 0.000 2.153 107 E HA -0.091 4.259 4.350 0.000 0.000 0.194 107 E C 1.904 178.571 176.600 0.112 0.000 0.988 107 E CA 0.950 57.407 56.400 0.096 0.000 0.811 107 E CB 0.171 29.872 29.700 0.001 0.000 0.746 107 E HN 0.628 nan 8.360 nan 0.000 0.466 108 G N 1.679 110.520 108.800 0.068 0.000 2.470 108 G HA2 -0.218 3.743 3.960 0.000 0.000 0.220 108 G HA3 -0.218 3.743 3.960 0.000 0.000 0.220 108 G C 0.716 175.659 174.900 0.072 0.000 1.121 108 G CA 1.291 46.423 45.100 0.053 0.000 0.766 108 G HN 0.353 nan 8.290 nan 0.000 0.553 109 D N -2.445 118.014 120.400 0.098 0.000 2.692 109 D HA 0.014 4.654 4.640 0.000 0.000 0.290 109 D C -0.096 176.269 176.300 0.108 0.000 1.455 109 D CA -1.214 52.833 54.000 0.079 0.000 0.796 109 D CB -1.074 39.740 40.800 0.022 0.000 1.131 109 D HN 0.274 nan 8.370 nan 0.000 0.467 110 W N 3.119 124.421 121.300 0.003 0.000 2.257 110 W HA 0.242 4.902 4.660 0.000 0.000 0.337 110 W C -1.341 175.182 176.519 0.006 0.000 1.321 110 W CA -0.807 56.544 57.345 0.011 0.000 1.267 110 W CB 0.985 30.468 29.460 0.039 0.000 1.187 110 W HN -0.052 nan 8.180 nan 0.000 0.565 111 P HA 0.021 nan 4.420 nan 0.000 0.262 111 P C 0.359 177.272 177.300 -0.644 0.000 1.304 111 P CA 0.473 62.731 63.100 -1.402 0.000 0.859 111 P CB 0.400 31.136 31.700 -1.606 0.000 1.310 112 N N 0.799 119.293 118.700 -0.344 0.000 2.396 112 N HA -0.040 4.700 4.740 0.000 0.000 0.180 112 N C 1.775 177.151 175.510 -0.223 0.000 1.028 112 N CA 1.204 54.110 53.050 -0.239 0.000 0.893 112 N CB -0.443 37.956 38.487 -0.147 0.000 0.967 112 N HN 0.266 nan 8.380 nan 0.000 0.440 113 G N -0.532 108.153 108.800 -0.192 0.000 3.141 113 G HA2 0.395 4.356 3.960 0.000 0.000 0.218 113 G HA3 0.395 4.356 3.960 0.000 0.000 0.218 113 G C 0.561 175.297 174.900 -0.273 0.000 1.170 113 G CA 0.280 45.295 45.100 -0.141 0.000 0.769 113 G HN 0.473 nan 8.290 nan 0.000 0.546 114 G N -0.552 107.941 108.800 -0.511 0.000 2.733 114 G HA2 0.283 4.244 3.960 0.000 0.000 0.686 114 G HA3 0.283 4.244 3.960 0.000 0.000 0.686 114 G C -0.184 174.613 174.900 -0.172 0.000 1.373 114 G CA -0.101 44.467 45.100 -0.888 0.000 0.838 114 G HN 1.573 nan 8.290 nan 0.000 0.588 115 S N -1.481 114.280 115.700 0.101 0.000 2.540 115 S HA 0.792 5.262 4.470 0.000 0.000 0.275 115 S C -0.723 174.244 174.600 0.611 0.000 1.123 115 S CA -0.104 58.425 58.200 0.549 0.000 0.907 115 S CB 2.277 65.940 63.200 0.772 0.000 1.081 115 S HN 2.304 nan 8.310 nan 0.000 0.476 116 V N 1.635 121.911 119.914 0.602 0.000 2.483 116 V HA 0.572 4.692 4.120 0.000 0.000 0.297 116 V C -1.810 174.528 176.094 0.406 0.000 1.027 116 V CA -0.465 62.071 62.300 0.393 0.000 0.855 116 V CB 1.439 33.410 31.823 0.248 0.000 0.995 116 V HN 0.993 nan 8.190 nan 0.000 0.424 117 D N 5.602 126.188 120.400 0.311 0.000 2.232 117 D HA 0.469 5.109 4.640 0.000 0.000 0.242 117 D C 0.825 177.242 176.300 0.194 0.000 1.093 117 D CA -0.132 54.036 54.000 0.280 0.000 0.845 117 D CB 2.018 42.933 40.800 0.192 0.000 1.124 117 D HN 0.474 nan 8.370 nan 0.000 0.467 118 I N 1.315 121.968 120.570 0.139 0.000 2.556 118 I HA 0.124 4.294 4.170 0.000 0.000 0.251 118 I C 0.542 176.533 176.117 -0.211 0.000 1.105 118 I CA 0.547 61.865 61.300 0.030 0.000 1.436 118 I CB 0.224 38.203 38.000 -0.036 0.000 1.139 118 I HN 0.207 nan 8.210 nan 0.000 0.438 119 I N 0.882 121.309 120.570 -0.239 0.000 2.436 119 I HA 0.399 4.569 4.170 0.000 0.000 0.289 119 I C -0.584 175.556 176.117 0.038 0.000 1.010 119 I CA -0.320 60.820 61.300 -0.266 0.000 1.098 119 I CB 1.957 39.789 38.000 -0.279 0.000 1.266 119 I HN 0.096 nan 8.210 nan 0.000 0.434 120 E N 3.840 124.089 120.200 0.080 0.000 2.378 120 E HA 0.685 5.036 4.350 0.000 0.000 0.283 120 E C -1.391 175.204 176.600 -0.009 0.000 0.979 120 E CA -0.583 55.928 56.400 0.185 0.000 0.795 120 E CB 2.671 32.523 29.700 0.253 0.000 1.221 120 E HN 0.827 nan 8.360 nan 0.000 0.428 121 G N 0.526 109.293 108.800 -0.054 0.000 2.488 121 G HA2 0.549 4.509 3.960 0.000 0.000 0.301 121 G HA3 0.549 4.509 3.960 0.000 0.000 0.301 121 G C -1.365 173.208 174.900 -0.544 0.000 1.339 121 G CA -0.028 44.706 45.100 -0.609 0.000 0.803 121 G HN 0.830 nan 8.290 nan 0.000 0.482 122 V N -3.179 116.280 119.914 -0.757 0.000 2.925 122 V HA 0.757 4.877 4.120 0.000 0.000 0.311 122 V C 0.121 176.020 176.094 -0.325 0.000 1.104 122 V CA -0.722 61.181 62.300 -0.662 0.000 0.954 122 V CB 1.698 32.749 31.823 -1.287 0.000 1.022 122 V HN 1.143 nan 8.190 nan 0.000 0.427 123 N N 1.983 120.592 118.700 -0.152 0.000 2.735 123 N HA -0.210 4.530 4.740 0.000 0.000 0.248 123 N C 0.187 175.648 175.510 -0.082 0.000 1.083 123 N CA 1.345 54.338 53.050 -0.096 0.000 0.703 123 N CB -1.124 37.268 38.487 -0.158 0.000 1.005 123 N HN 1.133 nan 8.380 nan 0.000 0.550 124 D N -2.070 118.336 120.400 0.009 0.000 3.076 124 D HA -0.172 4.468 4.640 0.000 0.000 0.218 124 D C -0.428 175.912 176.300 0.066 0.000 1.156 124 D CA 0.982 55.006 54.000 0.040 0.000 0.921 124 D CB -0.783 39.992 40.800 -0.042 0.000 1.113 124 D HN 0.449 nan 8.370 nan 0.000 0.418 125 Q N 0.645 120.446 119.800 0.002 0.000 2.423 125 Q HA 0.346 4.687 4.340 0.000 0.000 0.235 125 Q C 0.191 176.135 176.000 -0.092 0.000 1.100 125 Q CA 0.089 55.848 55.803 -0.073 0.000 0.908 125 Q CB 1.030 29.675 28.738 -0.154 0.000 1.312 125 Q HN 0.061 nan 8.270 nan 0.000 0.497 126 S N 4.248 119.973 115.700 0.042 0.000 2.584 126 S HA 0.333 4.803 4.470 0.000 0.000 0.270 126 S C -1.598 172.977 174.600 -0.042 0.000 1.346 126 S CA -0.633 57.590 58.200 0.038 0.000 1.018 126 S CB 0.277 63.536 63.200 0.098 0.000 0.899 126 S HN 0.472 nan 8.310 nan 0.000 0.542 127 P HA 0.271 nan 4.420 nan 0.000 0.284 127 P C -0.643 176.566 177.300 -0.150 0.000 1.292 127 P CA -0.751 62.333 63.100 -0.026 0.000 0.800 127 P CB 0.378 32.084 31.700 0.010 0.000 1.188 128 N N -0.863 117.796 118.700 -0.068 0.000 2.416 128 N HA 0.294 5.034 4.740 0.000 0.000 0.246 128 N C -0.850 174.623 175.510 -0.061 0.000 1.260 128 N CA 0.078 53.061 53.050 -0.113 0.000 0.897 128 N CB 0.003 38.515 38.487 0.042 0.000 1.110 128 N HN 0.498 nan 8.380 nan 0.000 0.439 129 A N 2.693 125.480 122.820 -0.054 0.000 2.331 129 A HA 0.668 4.988 4.320 0.000 0.000 0.320 129 A C -0.789 176.851 177.584 0.093 0.000 1.138 129 A CA -0.631 51.432 52.037 0.042 0.000 0.790 129 A CB 0.603 19.650 19.000 0.078 0.000 1.206 129 A HN 0.700 nan 8.150 nan 0.000 0.470 130 M N 1.931 121.622 119.600 0.152 0.000 2.181 130 M HA 0.509 4.989 4.480 0.000 0.000 0.323 130 M C -0.769 175.705 176.300 0.290 0.000 1.004 130 M CA 0.186 55.624 55.300 0.230 0.000 0.941 130 M CB 2.463 35.245 32.600 0.303 0.000 1.579 130 M HN 0.645 nan 8.290 nan 0.000 0.427 131 T N 3.770 118.422 114.554 0.163 0.000 2.933 131 T HA 0.656 5.006 4.350 0.000 0.000 0.305 131 T C -0.822 173.805 174.700 -0.122 0.000 1.092 131 T CA -0.795 61.316 62.100 0.019 0.000 1.008 131 T CB 1.427 70.308 68.868 0.022 0.000 1.102 131 T HN 0.468 nan 8.240 nan 0.000 0.469 132 L N 2.806 123.817 121.223 -0.352 0.000 2.331 132 L HA 0.600 4.940 4.340 0.000 0.000 0.275 132 L C -0.121 176.606 176.870 -0.239 0.000 1.022 132 L CA -1.040 53.684 54.840 -0.193 0.000 0.812 132 L CB 1.130 43.018 42.059 -0.285 0.000 1.257 132 L HN 0.568 nan 8.230 nan 0.000 0.435 133 H N 1.197 120.272 119.070 0.008 0.000 2.609 133 H HA 0.484 5.041 4.556 0.000 0.000 0.344 133 H C -0.609 174.571 175.328 -0.245 0.000 1.040 133 H CA -0.353 55.657 56.048 -0.063 0.000 1.216 133 H CB 2.353 32.176 29.762 0.101 0.000 1.529 133 H HN 0.724 nan 8.280 nan 0.000 0.519 134 T N 0.003 114.435 114.554 -0.203 0.000 2.804 134 T HA 0.571 4.921 4.350 0.000 0.000 0.290 134 T C 0.707 175.264 174.700 -0.238 0.000 1.099 134 T CA -0.701 61.233 62.100 -0.278 0.000 1.011 134 T CB 1.699 70.442 68.868 -0.209 0.000 1.291 134 T HN 0.511 nan 8.240 nan 0.000 0.523 135 G N -0.124 108.588 108.800 -0.147 0.000 2.489 135 G HA2 0.552 4.512 3.960 0.000 0.000 0.271 135 G HA3 0.552 4.512 3.960 0.000 0.000 0.271 135 G C 0.404 175.311 174.900 0.012 0.000 1.427 135 G CA -0.494 44.554 45.100 -0.087 0.000 1.057 135 G HN 1.191 nan 8.290 nan 0.000 0.532 136 A N -1.211 121.623 122.820 0.023 0.000 2.466 136 A HA 0.400 4.721 4.320 0.000 0.000 0.238 136 A C 1.010 178.669 177.584 0.125 0.000 1.074 136 A CA 0.790 52.850 52.037 0.038 0.000 0.774 136 A CB -0.217 18.792 19.000 0.015 0.000 1.015 136 A HN 1.608 nan 8.150 nan 0.000 0.498 137 N N -1.931 116.796 118.700 0.045 0.000 2.771 137 N HA -0.165 4.575 4.740 0.000 0.000 0.249 137 N C -0.960 174.519 175.510 -0.051 0.000 1.069 137 N CA 1.038 54.114 53.050 0.044 0.000 0.688 137 N CB -1.650 36.898 38.487 0.101 0.000 0.928 137 N HN 1.207 nan 8.380 nan 0.000 0.551 138 c N 0.971 119.470 118.600 -0.168 0.000 2.620 138 c HA 0.907 5.477 4.570 0.000 0.000 0.356 138 c C -0.082 173.907 174.090 -0.168 0.000 1.082 138 c CA 0.392 56.537 56.329 -0.307 0.000 1.293 138 c CB 0.112 42.227 42.510 -0.657 0.000 1.836 138 c HN 0.698 nan 8.230 nan 0.000 0.453 139 A N 6.958 129.711 122.820 -0.112 0.000 2.530 139 A HA 1.008 5.328 4.320 0.000 0.000 0.288 139 A C -1.184 176.367 177.584 -0.054 0.000 1.172 139 A CA -0.579 51.414 52.037 -0.073 0.000 0.733 139 A CB 1.573 20.538 19.000 -0.059 0.000 1.320 139 A HN 0.695 nan 8.150 nan 0.000 0.419 140 M N 1.535 121.110 119.600 -0.043 0.000 2.535 140 M HA 0.439 4.919 4.480 0.000 0.000 0.314 140 M C -2.625 173.632 176.300 -0.072 0.000 1.153 140 M CA -2.418 52.851 55.300 -0.052 0.000 0.924 140 M CB 1.215 33.804 32.600 -0.018 0.000 1.710 140 M HN 0.454 nan 8.290 nan 0.000 0.451 141 P HA 0.182 nan 4.420 nan 0.000 0.272 141 P C 0.179 177.431 177.300 -0.081 0.000 1.223 141 P CA -0.040 63.014 63.100 -0.078 0.000 0.784 141 P CB 0.431 32.083 31.700 -0.081 0.000 0.923 142 A N 2.003 124.786 122.820 -0.061 0.000 1.972 142 A HA -0.062 4.258 4.320 0.000 0.000 0.219 142 A C 1.320 178.866 177.584 -0.062 0.000 1.169 142 A CA 1.540 53.540 52.037 -0.061 0.000 0.635 142 A CB -0.582 18.394 19.000 -0.040 0.000 0.810 142 A HN 0.581 nan 8.150 nan 0.000 0.446 143 S N -0.294 115.375 115.700 -0.050 0.000 2.561 143 S HA 0.617 5.088 4.470 0.000 0.000 0.303 143 S C -0.647 173.934 174.600 -0.033 0.000 1.110 143 S CA -0.800 57.379 58.200 -0.036 0.000 1.034 143 S CB 0.697 63.887 63.200 -0.016 0.000 1.010 143 S HN 0.695 nan 8.310 nan 0.000 0.482 144 R N 2.059 122.547 120.500 -0.019 0.000 2.692 144 R HA 0.356 4.696 4.340 0.000 0.000 0.269 144 R C -1.600 174.762 176.300 0.103 0.000 1.030 144 R CA -0.666 55.463 56.100 0.048 0.000 0.882 144 R CB 0.087 30.368 30.300 -0.032 0.000 1.250 144 R HN 0.479 nan 8.270 nan 0.000 0.465 145 T N 3.834 118.490 114.554 0.172 0.000 2.769 145 T HA 0.433 4.783 4.350 0.000 0.000 0.293 145 T C 0.288 174.964 174.700 -0.040 0.000 0.931 145 T CA 0.155 62.270 62.100 0.025 0.000 1.139 145 T CB -0.329 68.503 68.868 -0.060 0.000 0.881 145 T HN 0.497 nan 8.240 nan 0.000 0.532 146 M N 0.859 120.422 119.600 -0.060 0.000 2.790 146 M HA 0.369 4.850 4.480 0.000 0.000 0.272 146 M C 0.685 176.941 176.300 -0.072 0.000 1.168 146 M CA -0.996 54.238 55.300 -0.110 0.000 0.829 146 M CB 1.241 33.777 32.600 -0.107 0.000 1.675 146 M HN 0.312 nan 8.290 nan 0.000 0.505 147 T N -1.957 112.551 114.554 -0.076 0.000 3.054 147 T HA 0.333 4.683 4.350 0.000 0.000 0.259 147 T C 0.840 175.538 174.700 -0.003 0.000 1.092 147 T CA 0.802 62.884 62.100 -0.031 0.000 1.121 147 T CB -0.316 68.536 68.868 -0.026 0.000 0.912 147 T HN 0.897 nan 8.240 nan 0.000 0.489 148 G N 0.275 109.067 108.800 -0.014 0.000 2.543 148 G HA2 0.477 4.437 3.960 0.000 0.000 0.290 148 G HA3 0.477 4.437 3.960 0.000 0.000 0.290 148 G C -1.193 173.738 174.900 0.051 0.000 1.310 148 G CA -0.823 44.292 45.100 0.026 0.000 1.025 148 G HN 0.642 nan 8.290 nan 0.000 0.502 149 H N -0.896 118.154 119.070 -0.032 0.000 2.589 149 H HA 0.628 5.184 4.556 0.000 0.000 0.335 149 H C 0.151 175.457 175.328 -0.037 0.000 1.019 149 H CA -0.247 55.781 56.048 -0.033 0.000 1.213 149 H CB 1.035 30.785 29.762 -0.020 0.000 1.472 149 H HN 0.610 nan 8.280 nan 0.000 0.508 150 A N 3.895 126.398 122.820 -0.528 0.000 2.477 150 A HA 0.328 4.648 4.320 0.000 0.000 0.246 150 A C 1.134 178.372 177.584 -0.577 0.000 1.078 150 A CA 0.401 52.184 52.037 -0.424 0.000 0.770 150 A CB -0.048 18.776 19.000 -0.293 0.000 1.011 150 A HN 0.993 nan 8.150 nan 0.000 0.494 151 T N 1.009 115.408 114.554 -0.259 0.000 3.535 151 T HA 0.129 4.479 4.350 0.000 0.000 0.223 151 T C 0.500 175.132 174.700 -0.113 0.000 0.933 151 T CA 0.459 62.468 62.100 -0.152 0.000 1.445 151 T CB -0.631 68.210 68.868 -0.045 0.000 1.286 151 T HN 0.595 nan 8.240 nan 0.000 0.436 152 N N 1.814 120.462 118.700 -0.087 0.000 2.499 152 N HA 0.409 5.149 4.740 0.000 0.000 0.281 152 N C -0.029 175.439 175.510 -0.069 0.000 1.098 152 N CA -0.523 52.480 53.050 -0.079 0.000 0.979 152 N CB 0.741 39.173 38.487 -0.092 0.000 1.121 152 N HN 0.273 nan 8.380 nan 0.000 0.466 153 N N 0.667 119.328 118.700 -0.065 0.000 2.184 153 N HA 0.003 4.743 4.740 0.000 0.000 0.206 153 N C -0.767 174.711 175.510 -0.053 0.000 1.151 153 N CA 0.097 53.116 53.050 -0.052 0.000 0.878 153 N CB 0.044 38.494 38.487 -0.061 0.000 1.014 153 N HN 0.502 nan 8.380 nan 0.000 0.512 154 N N 0.708 119.368 118.700 -0.067 0.000 2.437 154 N HA 0.101 4.841 4.740 0.000 0.000 0.259 154 N C 0.607 176.055 175.510 -0.105 0.000 0.983 154 N CA -0.388 52.617 53.050 -0.076 0.000 0.937 154 N CB 0.624 39.073 38.487 -0.064 0.000 1.122 154 N HN -0.069 nan 8.380 nan 0.000 0.499 155 c N 1.073 119.600 118.600 -0.121 0.000 2.539 155 c HA 0.109 4.679 4.570 0.000 0.000 0.268 155 c C 0.755 174.748 174.090 -0.161 0.000 1.395 155 c CA -0.455 55.773 56.329 -0.168 0.000 1.757 155 c CB -1.316 41.093 42.510 -0.169 0.000 1.851 155 c HN 0.679 nan 8.230 nan 0.000 0.545 156 D N 1.453 121.780 120.400 -0.121 0.000 2.358 156 D HA 0.104 4.744 4.640 0.000 0.000 0.258 156 D C 1.386 177.646 176.300 -0.067 0.000 1.223 156 D CA 0.184 54.127 54.000 -0.096 0.000 0.886 156 D CB 1.057 41.817 40.800 -0.068 0.000 1.120 156 D HN 0.231 nan 8.370 nan 0.000 0.482 157 V N 2.381 122.258 119.914 -0.062 0.000 2.568 157 V HA -0.186 3.934 4.120 0.000 0.000 0.253 157 V C 1.401 177.512 176.094 0.029 0.000 1.072 157 V CA 1.349 63.664 62.300 0.025 0.000 1.084 157 V CB -0.487 31.340 31.823 0.006 0.000 0.676 157 V HN 0.482 nan 8.190 nan 0.000 0.469 158 N N 1.216 119.911 118.700 -0.008 0.000 2.415 158 N HA -0.023 4.718 4.740 0.000 0.000 0.176 158 N C 1.653 177.164 175.510 0.002 0.000 1.042 158 N CA 1.690 54.743 53.050 0.006 0.000 0.902 158 N CB 0.171 38.654 38.487 -0.008 0.000 0.986 158 N HN 0.838 nan 8.380 nan 0.000 0.447 159 T N -2.226 112.322 114.554 -0.011 0.000 3.091 159 T HA 0.096 4.447 4.350 0.000 0.000 0.277 159 T C 0.254 174.943 174.700 -0.020 0.000 0.996 159 T CA -0.370 61.722 62.100 -0.013 0.000 0.897 159 T CB 0.156 69.013 68.868 -0.018 0.000 1.109 159 T HN 0.019 nan 8.240 nan 0.000 0.534 160 D N 0.433 120.821 120.400 -0.019 0.000 2.535 160 D HA 0.260 4.900 4.640 0.000 0.000 0.229 160 D C 1.461 177.748 176.300 -0.021 0.000 1.238 160 D CA -0.016 53.965 54.000 -0.032 0.000 0.824 160 D CB -0.359 40.406 40.800 -0.059 0.000 1.045 160 D HN 0.391 nan 8.370 nan 0.000 0.500 161 G N 1.747 110.547 108.800 0.000 0.000 2.203 161 G HA2 -0.444 3.516 3.960 0.000 0.000 0.263 161 G HA3 -0.444 3.516 3.960 0.000 0.000 0.263 161 G C 0.753 175.667 174.900 0.023 0.000 1.012 161 G CA 0.540 45.644 45.100 0.007 0.000 0.749 161 G HN 0.660 nan 8.290 nan 0.000 0.512 162 N N -1.904 116.833 118.700 0.062 0.000 2.800 162 N HA -0.228 4.513 4.740 0.000 0.000 0.250 162 N C 1.592 177.181 175.510 0.133 0.000 1.078 162 N CA 2.828 55.969 53.050 0.151 0.000 0.804 162 N CB -1.541 37.042 38.487 0.161 0.000 1.135 162 N HN 1.348 nan 8.380 nan 0.000 0.565 163 T N -3.513 111.030 114.554 -0.018 0.000 2.951 163 T HA 0.335 4.685 4.350 0.000 0.000 0.268 163 T C 1.442 176.002 174.700 -0.233 0.000 1.073 163 T CA 1.300 63.322 62.100 -0.131 0.000 1.134 163 T CB -0.466 68.306 68.868 -0.161 0.000 0.884 163 T HN 1.276 nan 8.240 nan 0.000 0.479 164 G N 0.810 109.400 108.800 -0.349 0.000 2.804 164 G HA2 -0.209 3.751 3.960 0.000 0.000 0.230 164 G HA3 -0.209 3.751 3.960 0.000 0.000 0.230 164 G C -0.035 174.669 174.900 -0.327 0.000 1.386 164 G CA -0.418 44.288 45.100 -0.657 0.000 0.875 164 G HN 1.580 nan 8.290 nan 0.000 0.557 165 c N -0.289 118.152 118.600 -0.265 0.000 2.255 165 c HA 0.927 5.497 4.570 0.000 0.000 0.326 165 c C 0.930 175.043 174.090 0.038 0.000 1.258 165 c CA 0.209 56.489 56.329 -0.083 0.000 1.676 165 c CB 0.386 42.889 42.510 -0.012 0.000 2.314 165 c HN 1.995 nan 8.230 nan 0.000 0.509 166 G N 2.030 110.863 108.800 0.054 0.000 2.569 166 G HA2 0.749 4.709 3.960 0.000 0.000 0.300 166 G HA3 0.749 4.709 3.960 0.000 0.000 0.300 166 G C -1.478 173.477 174.900 0.093 0.000 1.269 166 G CA -0.689 44.479 45.100 0.114 0.000 0.959 166 G HN 0.904 nan 8.290 nan 0.000 0.478 167 V N 0.961 120.945 119.914 0.117 0.000 2.709 167 V HA 0.404 4.524 4.120 0.000 0.000 0.308 167 V C -0.861 175.265 176.094 0.053 0.000 1.062 167 V CA -0.954 61.354 62.300 0.013 0.000 0.901 167 V CB 1.899 33.681 31.823 -0.069 0.000 1.003 167 V HN 0.689 nan 8.190 nan 0.000 0.425 168 Q N 2.650 122.482 119.800 0.054 0.000 2.274 168 Q HA 0.616 4.956 4.340 0.000 0.000 0.256 168 Q C 0.211 176.256 176.000 0.075 0.000 0.927 168 Q CA -0.258 55.588 55.803 0.072 0.000 0.939 168 Q CB 2.023 30.822 28.738 0.102 0.000 1.201 168 Q HN 0.907 nan 8.270 nan 0.000 0.426 169 A N 4.842 127.704 122.820 0.070 0.000 2.466 169 A HA 0.222 4.543 4.320 0.000 0.000 0.238 169 A C -1.297 176.332 177.584 0.075 0.000 1.074 169 A CA -0.792 51.296 52.037 0.084 0.000 0.774 169 A CB -0.073 18.985 19.000 0.096 0.000 1.015 169 A HN 0.524 nan 8.150 nan 0.000 0.498 170 P HA 0.036 nan 4.420 nan 0.000 0.240 170 P C 0.356 177.699 177.300 0.071 0.000 1.190 170 P CA 1.062 64.201 63.100 0.065 0.000 0.781 170 P CB -0.095 31.638 31.700 0.055 0.000 0.931 171 T N -4.804 109.812 114.554 0.103 0.000 2.887 171 T HA 0.683 5.033 4.350 0.000 0.000 0.288 171 T C 1.159 175.923 174.700 0.106 0.000 1.021 171 T CA -0.364 61.805 62.100 0.114 0.000 1.000 171 T CB 2.042 71.011 68.868 0.168 0.000 1.034 171 T HN -0.103 nan 8.240 nan 0.000 0.467 172 A N 2.440 125.316 122.820 0.092 0.000 1.969 172 A HA -0.064 4.256 4.320 0.000 0.000 0.218 172 A C 1.997 179.654 177.584 0.122 0.000 1.169 172 A CA 1.601 53.690 52.037 0.086 0.000 0.635 172 A CB -1.066 17.971 19.000 0.063 0.000 0.810 172 A HN 0.962 nan 8.150 nan 0.000 0.445 173 N N 0.793 119.590 118.700 0.162 0.000 2.575 173 N HA -0.082 4.658 4.740 0.000 0.000 0.192 173 N C 1.089 176.781 175.510 0.302 0.000 1.200 173 N CA 1.333 54.520 53.050 0.229 0.000 0.897 173 N CB -0.887 37.732 38.487 0.219 0.000 0.990 173 N HN 0.440 nan 8.380 nan 0.000 0.449 174 S N -2.388 113.357 115.700 0.075 0.000 2.515 174 S HA -0.005 4.465 4.470 0.000 0.000 0.231 174 S C 0.096 174.621 174.600 -0.125 0.000 0.987 174 S CA -0.103 57.833 58.200 -0.440 0.000 0.936 174 S CB -0.491 62.514 63.200 -0.324 0.000 0.766 174 S HN 0.470 nan 8.310 nan 0.000 0.528 175 Y N -0.281 119.949 120.300 -0.117 0.000 2.592 175 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 175 Y C 0.430 176.249 175.900 -0.134 0.000 1.136 175 Y CA -0.026 57.923 58.100 -0.250 0.000 1.042 175 Y CB 0.853 39.189 38.460 -0.206 0.000 1.325 175 Y HN 0.436 nan 8.280 nan 0.000 0.457 176 G N 3.891 112.097 108.800 -0.990 0.000 2.598 176 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 176 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 176 G C -2.110 172.623 174.900 -0.278 0.000 1.302 176 G CA -0.231 44.496 45.100 -0.622 0.000 0.903 176 G HN 0.556 nan 8.290 nan 0.000 0.575 177 P HA -0.070 nan 4.420 nan 0.000 0.217 177 P C 2.173 179.446 177.300 -0.046 0.000 1.148 177 P CA 2.455 65.490 63.100 -0.107 0.000 0.828 177 P CB -0.127 31.532 31.700 -0.068 0.000 0.783 178 S N -1.632 114.066 115.700 -0.003 0.000 2.356 178 S HA -0.187 4.283 4.470 0.000 0.000 0.223 178 S C 1.790 176.436 174.600 0.077 0.000 1.032 178 S CA 0.957 59.181 58.200 0.039 0.000 1.005 178 S CB -1.151 62.087 63.200 0.063 0.000 0.867 178 S HN 0.058 nan 8.310 nan 0.000 0.449 179 F N 2.885 122.780 119.950 -0.091 0.000 2.095 179 F HA -0.133 4.394 4.527 0.000 0.000 0.298 179 F C 2.074 177.802 175.800 -0.119 0.000 1.104 179 F CA 2.019 59.973 58.000 -0.076 0.000 1.232 179 F CB -0.520 38.389 39.000 -0.152 0.000 0.987 179 F HN 0.253 nan 8.300 nan 0.000 0.475 180 N N 0.880 119.579 118.700 -0.001 0.000 2.188 180 N HA -0.130 4.611 4.740 0.000 0.000 0.184 180 N C 1.979 177.432 175.510 -0.096 0.000 1.018 180 N CA 1.397 54.346 53.050 -0.169 0.000 0.858 180 N CB -0.842 37.418 38.487 -0.379 0.000 0.989 180 N HN 0.442 nan 8.380 nan 0.000 0.426 181 A N 0.674 123.460 122.820 -0.057 0.000 1.972 181 A HA -0.101 4.219 4.320 0.000 0.000 0.219 181 A C 1.962 179.520 177.584 -0.044 0.000 1.169 181 A CA 1.388 53.408 52.037 -0.028 0.000 0.635 181 A CB -0.498 18.494 19.000 -0.013 0.000 0.810 181 A HN 0.262 nan 8.150 nan 0.000 0.446 182 N N -1.091 117.562 118.700 -0.078 0.000 2.398 182 N HA 0.196 4.936 4.740 0.000 0.000 0.188 182 N C 0.929 176.344 175.510 -0.158 0.000 1.122 182 N CA 1.074 54.071 53.050 -0.089 0.000 0.866 182 N CB 0.046 38.498 38.487 -0.060 0.000 0.970 182 N HN 0.550 nan 8.380 nan 0.000 0.462 183 G N -1.242 107.441 108.800 -0.195 0.000 2.136 183 G HA2 -0.108 3.852 3.960 0.000 0.000 0.242 183 G HA3 -0.108 3.852 3.960 0.000 0.000 0.242 183 G C 0.788 175.439 174.900 -0.415 0.000 0.989 183 G CA 0.416 45.387 45.100 -0.215 0.000 0.682 183 G HN 0.925 nan 8.290 nan 0.000 0.522 184 G N -1.343 106.975 108.800 -0.804 0.000 2.498 184 G HA2 0.474 4.434 3.960 0.000 0.000 0.251 184 G HA3 0.474 4.434 3.960 0.000 0.000 0.251 184 G C 1.108 175.499 174.900 -0.849 0.000 1.170 184 G CA 1.137 45.298 45.100 -1.566 0.000 0.944 184 G HN 2.759 nan 8.290 nan 0.000 0.567 185 G N -3.053 105.488 108.800 -0.432 0.000 2.351 185 G HA2 0.456 4.416 3.960 0.000 0.000 0.279 185 G HA3 0.456 4.416 3.960 0.000 0.000 0.279 185 G C -1.494 173.365 174.900 -0.068 0.000 1.297 185 G CA 0.115 45.069 45.100 -0.243 0.000 0.886 185 G HN 1.199 nan 8.290 nan 0.000 0.493 186 W N 0.013 121.430 121.300 0.195 0.000 2.632 186 W HA 0.653 5.313 4.660 0.000 0.000 0.328 186 W C -1.357 175.343 176.519 0.302 0.000 1.044 186 W CA -0.687 56.825 57.345 0.279 0.000 1.225 186 W CB 1.947 31.480 29.460 0.122 0.000 1.396 186 W HN 0.405 nan 8.180 nan 0.000 0.499 187 Y N 1.192 121.939 120.300 0.746 0.000 2.364 187 Y HA 0.567 5.117 4.550 0.000 0.000 0.340 187 Y C 0.206 176.507 175.900 0.668 0.000 0.975 187 Y CA -0.601 57.903 58.100 0.674 0.000 1.089 187 Y CB 1.939 40.708 38.460 0.515 0.000 1.192 187 Y HN 0.387 nan 8.280 nan 0.000 0.454 188 A N 5.028 128.302 122.820 0.756 0.000 2.386 188 A HA 0.815 5.136 4.320 0.000 0.000 0.311 188 A C -1.345 176.715 177.584 0.794 0.000 1.068 188 A CA -0.786 51.664 52.037 0.689 0.000 0.743 188 A CB 1.728 20.986 19.000 0.431 0.000 1.258 188 A HN 0.638 nan 8.150 nan 0.000 0.429 189 M N 2.241 122.233 119.600 0.654 0.000 2.263 189 M HA 0.405 4.885 4.480 0.000 0.000 0.295 189 M C -1.213 175.304 176.300 0.363 0.000 1.028 189 M CA -0.105 55.515 55.300 0.533 0.000 0.921 189 M CB 1.518 34.371 32.600 0.423 0.000 1.601 189 M HN 0.919 nan 8.290 nan 0.000 0.440 190 E N 4.494 124.957 120.200 0.439 0.000 2.151 190 E HA 0.439 4.789 4.350 0.000 0.000 0.275 190 E C -1.305 175.395 176.600 0.166 0.000 0.936 190 E CA -0.452 56.085 56.400 0.227 0.000 0.777 190 E CB 1.694 31.674 29.700 0.468 0.000 1.108 190 E HN 0.730 nan 8.360 nan 0.000 0.401 191 R N 3.187 123.635 120.500 -0.088 0.000 2.480 191 R HA 0.378 4.718 4.340 0.000 0.000 0.306 191 R C -0.833 175.396 176.300 -0.117 0.000 0.958 191 R CA -0.217 55.827 56.100 -0.093 0.000 0.861 191 R CB 1.455 31.683 30.300 -0.120 0.000 1.171 191 R HN 0.704 nan 8.270 nan 0.000 0.445 192 T N -0.913 113.477 114.554 -0.274 0.000 2.742 192 T HA 0.166 4.516 4.350 0.000 0.000 0.282 192 T C 0.730 175.313 174.700 -0.195 0.000 1.025 192 T CA -0.853 61.087 62.100 -0.267 0.000 1.020 192 T CB 1.300 69.853 68.868 -0.525 0.000 1.317 192 T HN 0.610 nan 8.240 nan 0.000 0.538 193 N N -0.166 118.463 118.700 -0.118 0.000 2.381 193 N HA -0.101 4.639 4.740 0.000 0.000 0.182 193 N C 1.241 176.729 175.510 -0.036 0.000 1.025 193 N CA 1.157 54.185 53.050 -0.037 0.000 0.888 193 N CB -0.078 38.408 38.487 -0.001 0.000 0.965 193 N HN 0.544 nan 8.380 nan 0.000 0.438 194 S N -0.582 115.045 115.700 -0.121 0.000 2.503 194 S HA 0.170 4.640 4.470 0.000 0.000 0.215 194 S C -0.233 174.449 174.600 0.138 0.000 1.003 194 S CA -0.109 58.092 58.200 0.002 0.000 0.910 194 S CB 0.189 63.434 63.200 0.075 0.000 0.790 194 S HN 0.472 nan 8.310 nan 0.000 0.514 195 F N -1.030 118.990 119.950 0.118 0.000 2.770 195 F HA 0.632 5.159 4.527 0.000 0.000 0.313 195 F C -1.890 173.980 175.800 0.118 0.000 1.154 195 F CA -1.856 56.231 58.000 0.145 0.000 0.923 195 F CB 0.480 39.676 39.000 0.327 0.000 1.301 195 F HN -0.230 nan 8.300 nan 0.000 0.449 196 I N 2.084 122.956 120.570 0.503 0.000 2.474 196 I HA 0.524 4.694 4.170 0.000 0.000 0.294 196 I C -0.785 175.671 176.117 0.565 0.000 1.005 196 I CA -0.734 60.830 61.300 0.440 0.000 1.113 196 I CB 2.241 40.334 38.000 0.155 0.000 1.289 196 I HN 0.574 nan 8.210 nan 0.000 0.436 197 K N 4.691 125.341 120.400 0.417 0.000 2.371 197 K HA 0.766 5.086 4.320 0.000 0.000 0.251 197 K C -1.530 175.110 176.600 0.066 0.000 0.934 197 K CA -0.768 55.540 56.287 0.035 0.000 0.798 197 K CB 3.071 35.306 32.500 -0.440 0.000 1.204 197 K HN 0.223 nan 8.250 nan 0.000 0.427 198 V N 2.187 122.074 119.914 -0.045 0.000 2.588 198 V HA 0.454 4.574 4.120 0.000 0.000 0.304 198 V C -0.953 175.176 176.094 0.060 0.000 1.042 198 V CA -0.901 61.531 62.300 0.221 0.000 0.877 198 V CB 1.475 33.501 31.823 0.339 0.000 0.996 198 V HN 0.687 nan 8.190 nan 0.000 0.425 199 W N 3.679 125.154 121.300 0.292 0.000 2.666 199 W HA 0.564 5.224 4.660 0.000 0.000 0.334 199 W C -0.938 175.623 176.519 0.071 0.000 1.051 199 W CA -0.732 56.673 57.345 0.100 0.000 1.224 199 W CB 2.195 31.726 29.460 0.118 0.000 1.405 199 W HN 0.518 nan 8.180 nan 0.000 0.513 200 F N 3.300 123.164 119.950 -0.143 0.000 2.482 200 F HA 0.615 5.142 4.527 0.000 0.000 0.331 200 F C -1.709 173.787 175.800 -0.506 0.000 1.115 200 F CA -1.739 56.019 58.000 -0.403 0.000 0.955 200 F CB 0.751 39.484 39.000 -0.445 0.000 1.136 200 F HN 0.086 nan 8.300 nan 0.000 0.452 201 F N 6.616 126.054 119.950 -0.853 0.000 2.507 201 F HA 0.487 5.014 4.527 0.000 0.000 0.328 201 F C -2.300 172.935 175.800 -0.940 0.000 1.136 201 F CA -2.317 55.254 58.000 -0.715 0.000 0.930 201 F CB 1.508 40.345 39.000 -0.271 0.000 1.166 201 F HN 0.328 nan 8.300 nan 0.000 0.436 202 P HA 0.075 nan 4.420 nan 0.000 0.269 202 P C 0.691 177.998 177.300 0.011 0.000 1.215 202 P CA -0.302 62.626 63.100 -0.287 0.000 0.780 202 P CB 0.882 32.559 31.700 -0.038 0.000 0.898 203 R N 3.369 123.826 120.500 -0.071 0.000 2.117 203 R HA -0.190 4.150 4.340 0.000 0.000 0.243 203 R C 1.343 177.704 176.300 0.102 0.000 1.143 203 R CA 2.186 58.227 56.100 -0.097 0.000 0.968 203 R CB -0.971 29.188 30.300 -0.235 0.000 0.863 203 R HN 0.556 nan 8.270 nan 0.000 0.444 204 N N -0.381 118.354 118.700 0.057 0.000 2.270 204 N HA 0.097 4.837 4.740 0.000 0.000 0.198 204 N C -0.560 174.989 175.510 0.065 0.000 1.117 204 N CA 0.461 53.547 53.050 0.059 0.000 0.845 204 N CB -0.031 38.472 38.487 0.027 0.000 0.980 204 N HN 0.215 nan 8.380 nan 0.000 0.486 205 A N 0.196 123.069 122.820 0.089 0.000 2.520 205 A HA 0.466 4.787 4.320 0.000 0.000 0.245 205 A C 1.424 179.021 177.584 0.021 0.000 1.072 205 A CA 0.177 52.253 52.037 0.065 0.000 0.761 205 A CB -0.095 18.971 19.000 0.109 0.000 1.004 205 A HN 0.364 nan 8.150 nan 0.000 0.499 206 G N 0.792 109.599 108.800 0.010 0.000 2.813 206 G HA2 -0.075 3.885 3.960 0.000 0.000 0.209 206 G HA3 -0.075 3.885 3.960 0.000 0.000 0.209 206 G C 0.703 175.572 174.900 -0.052 0.000 1.150 206 G CA 0.613 45.701 45.100 -0.019 0.000 0.785 206 G HN 1.006 nan 8.290 nan 0.000 0.535 207 N N -1.009 117.665 118.700 -0.044 0.000 2.235 207 N HA 0.202 4.942 4.740 0.000 0.000 0.231 207 N C -0.067 175.282 175.510 -0.269 0.000 1.177 207 N CA -0.492 52.512 53.050 -0.077 0.000 0.874 207 N CB 1.016 39.525 38.487 0.036 0.000 1.097 207 N HN -0.005 nan 8.380 nan 0.000 0.518 208 V N 2.125 121.787 119.914 -0.420 0.000 2.529 208 V HA 0.213 4.334 4.120 0.000 0.000 0.292 208 V C -2.086 173.457 176.094 -0.918 0.000 1.028 208 V CA -1.456 60.266 62.300 -0.964 0.000 1.074 208 V CB 0.480 31.745 31.823 -0.929 0.000 0.958 208 V HN 0.205 nan 8.190 nan 0.000 0.481 209 P HA 0.137 nan 4.420 nan 0.000 0.268 209 P C 0.470 177.356 177.300 -0.689 0.000 1.204 209 P CA 0.233 62.860 63.100 -0.788 0.000 0.768 209 P CB 0.431 31.547 31.700 -0.975 0.000 0.842 210 N N 2.058 120.500 118.700 -0.430 0.000 2.205 210 N HA -0.206 4.534 4.740 0.000 0.000 0.186 210 N C 1.053 176.372 175.510 -0.320 0.000 1.015 210 N CA 1.368 54.214 53.050 -0.341 0.000 0.862 210 N CB -0.215 38.149 38.487 -0.205 0.000 0.986 210 N HN 0.341 nan 8.380 nan 0.000 0.429 211 D N 0.011 120.237 120.400 -0.290 0.000 2.133 211 D HA -0.169 4.471 4.640 0.000 0.000 0.192 211 D C 1.775 177.879 176.300 -0.326 0.000 1.001 211 D CA 1.068 54.947 54.000 -0.203 0.000 0.844 211 D CB -0.117 40.705 40.800 0.037 0.000 0.944 211 D HN 0.428 nan 8.370 nan 0.000 0.447 212 I N 0.168 120.356 120.570 -0.638 0.000 2.339 212 I HA -0.123 4.047 4.170 0.000 0.000 0.245 212 I C 2.361 178.056 176.117 -0.703 0.000 1.096 212 I CA 0.786 61.643 61.300 -0.738 0.000 1.408 212 I CB -0.127 37.192 38.000 -1.135 0.000 1.092 212 I HN -0.072 nan 8.210 nan 0.000 0.423 213 A N -0.337 121.953 122.820 -0.884 0.000 1.897 213 A HA -0.108 4.212 4.320 0.000 0.000 0.215 213 A C 2.346 179.823 177.584 -0.178 0.000 1.181 213 A CA 1.786 53.357 52.037 -0.776 0.000 0.620 213 A CB -0.406 18.098 19.000 -0.827 0.000 0.821 213 A HN 0.341 nan 8.150 nan 0.000 0.443 214 S N -1.600 113.999 115.700 -0.169 0.000 2.517 214 S HA 0.365 4.835 4.470 0.000 0.000 0.214 214 S C 1.129 175.735 174.600 0.011 0.000 0.991 214 S CA 0.497 58.672 58.200 -0.042 0.000 0.906 214 S CB 0.120 63.284 63.200 -0.060 0.000 0.789 214 S HN 1.545 nan 8.310 nan 0.000 0.513 215 G N 4.225 113.032 108.800 0.012 0.000 2.370 215 G HA2 -0.201 3.759 3.960 0.000 0.000 0.293 215 G HA3 -0.201 3.759 3.960 0.000 0.000 0.293 215 G C -2.043 172.929 174.900 0.118 0.000 0.992 215 G CA -0.222 44.945 45.100 0.111 0.000 1.247 215 G HN 0.405 nan 8.290 nan 0.000 0.505 216 P HA 0.520 nan 4.420 nan 0.000 0.289 216 P C 1.103 178.519 177.300 0.193 0.000 1.299 216 P CA 0.328 63.487 63.100 0.098 0.000 0.766 216 P CB 0.678 32.407 31.700 0.048 0.000 1.226 217 A N -0.478 122.433 122.820 0.152 0.000 2.067 217 A HA 0.090 4.411 4.320 0.000 0.000 0.217 217 A C 0.842 178.593 177.584 0.278 0.000 1.156 217 A CA 1.184 53.337 52.037 0.194 0.000 0.683 217 A CB -0.845 18.235 19.000 0.133 0.000 0.808 217 A HN 0.593 nan 8.150 nan 0.000 0.455 218 T N 0.611 115.262 114.554 0.160 0.000 2.841 218 T HA 0.599 4.949 4.350 0.000 0.000 0.283 218 T C -0.375 174.266 174.700 -0.097 0.000 1.000 218 T CA -0.252 61.836 62.100 -0.021 0.000 0.977 218 T CB 1.487 70.327 68.868 -0.048 0.000 0.979 218 T HN 0.445 nan 8.240 nan 0.000 0.446 219 I N 0.231 120.668 120.570 -0.222 0.000 2.892 219 I HA 0.848 5.018 4.170 0.000 0.000 0.306 219 I C -1.137 174.837 176.117 -0.238 0.000 1.078 219 I CA -1.030 60.131 61.300 -0.231 0.000 1.032 219 I CB 2.476 40.247 38.000 -0.381 0.000 1.229 219 I HN 0.407 nan 8.210 nan 0.000 0.435 220 N N 1.882 120.419 118.700 -0.272 0.000 2.558 220 N HA 0.212 4.952 4.740 0.000 0.000 0.285 220 N C 0.261 175.339 175.510 -0.720 0.000 1.112 220 N CA -0.120 52.718 53.050 -0.352 0.000 0.857 220 N CB 1.783 40.142 38.487 -0.214 0.000 1.376 220 N HN 0.853 nan 8.380 nan 0.000 0.526 221 T N -0.704 113.291 114.554 -0.932 0.000 3.072 221 T HA -0.030 4.320 4.350 0.000 0.000 0.266 221 T C 0.750 175.031 174.700 -0.698 0.000 1.127 221 T CA 0.803 61.986 62.100 -1.529 0.000 1.107 221 T CB -0.000 68.153 68.868 -1.192 0.000 0.910 221 T HN 0.254 nan 8.240 nan 0.000 0.513 222 D N 2.037 122.223 120.400 -0.357 0.000 2.309 222 D HA -0.035 4.605 4.640 0.000 0.000 0.212 222 D C 1.319 177.570 176.300 -0.081 0.000 0.968 222 D CA 0.635 54.548 54.000 -0.144 0.000 0.882 222 D CB -0.224 40.516 40.800 -0.101 0.000 0.918 222 D HN 0.445 nan 8.370 nan 0.000 0.503 223 N N -0.697 117.938 118.700 -0.108 0.000 2.270 223 N HA -0.028 4.713 4.740 0.000 0.000 0.198 223 N C 0.602 176.244 175.510 0.220 0.000 1.117 223 N CA -0.012 53.065 53.050 0.046 0.000 0.845 223 N CB 0.056 38.566 38.487 0.038 0.000 0.980 223 N HN 0.258 nan 8.380 nan 0.000 0.486 224 W N 1.363 122.581 121.300 -0.137 0.000 3.278 224 W HA 0.435 5.095 4.660 0.000 0.000 0.308 224 W C 1.258 177.858 176.519 0.135 0.000 1.253 224 W CA -0.215 57.020 57.345 -0.183 0.000 1.759 224 W CB -0.584 28.474 29.460 -0.670 0.000 1.093 224 W HN -0.014 nan 8.180 nan 0.000 0.648 225 G N 0.382 109.398 108.800 0.360 0.000 2.796 225 G HA2 -0.244 3.716 3.960 0.000 0.000 0.226 225 G HA3 -0.244 3.716 3.960 0.000 0.000 0.226 225 G C 0.009 175.161 174.900 0.421 0.000 1.381 225 G CA -0.456 44.839 45.100 0.325 0.000 0.867 225 G HN -0.072 nan 8.290 nan 0.000 0.552 226 T N 4.226 118.908 114.554 0.214 0.000 2.916 226 T HA 0.480 4.830 4.350 0.000 0.000 0.303 226 T C -1.397 173.278 174.700 -0.042 0.000 1.025 226 T CA 0.338 62.466 62.100 0.047 0.000 1.142 226 T CB 1.186 70.037 68.868 -0.028 0.000 0.947 226 T HN 0.657 nan 8.240 nan 0.000 0.544 227 P HA 0.160 nan 4.420 nan 0.000 0.272 227 P C 0.663 177.681 177.300 -0.470 0.000 1.230 227 P CA -0.288 62.222 63.100 -0.983 0.000 0.788 227 P CB 0.599 31.555 31.700 -1.240 0.000 0.949 228 T N -0.130 114.201 114.554 -0.372 0.000 2.812 228 T HA 0.078 4.428 4.350 0.000 0.000 0.264 228 T C 0.925 175.543 174.700 -0.138 0.000 1.042 228 T CA 1.423 63.439 62.100 -0.141 0.000 1.140 228 T CB -0.195 68.677 68.868 0.007 0.000 0.870 228 T HN 0.658 nan 8.240 nan 0.000 0.445 229 A N 0.568 123.280 122.820 -0.179 0.000 2.371 229 A HA 0.728 5.048 4.320 0.000 0.000 0.311 229 A C -1.457 175.944 177.584 -0.306 0.000 1.068 229 A CA -0.730 51.163 52.037 -0.240 0.000 0.744 229 A CB 1.082 20.021 19.000 -0.101 0.000 1.239 229 A HN 0.442 nan 8.150 nan 0.000 0.435 230 F N 2.011 121.557 119.950 -0.674 0.000 2.539 230 F HA 0.698 5.226 4.527 0.000 0.000 0.318 230 F C -1.753 173.623 175.800 -0.707 0.000 1.135 230 F CA -1.050 56.621 58.000 -0.548 0.000 0.915 230 F CB 1.406 40.163 39.000 -0.404 0.000 1.176 230 F HN 0.497 nan 8.300 nan 0.000 0.440 231 F N 7.387 127.259 119.950 -0.129 0.000 2.451 231 F HA 0.363 4.891 4.527 0.000 0.000 0.367 231 F C -2.258 173.319 175.800 -0.372 0.000 1.100 231 F CA -2.106 55.743 58.000 -0.252 0.000 1.171 231 F CB 0.567 39.531 39.000 -0.061 0.000 1.405 231 F HN 0.228 nan 8.300 nan 0.000 0.482 232 P HA 0.088 nan 4.420 nan 0.000 0.277 232 P C 0.056 177.289 177.300 -0.112 0.000 1.271 232 P CA -0.305 62.510 63.100 -0.475 0.000 0.795 232 P CB 0.965 32.213 31.700 -0.755 0.000 1.101 233 N N -1.771 116.928 118.700 -0.001 0.000 2.268 233 N HA -0.023 4.717 4.740 0.000 0.000 0.204 233 N C 0.786 176.302 175.510 0.009 0.000 1.124 233 N CA 0.162 53.230 53.050 0.032 0.000 0.838 233 N CB -1.332 37.202 38.487 0.078 0.000 0.994 233 N HN 0.129 nan 8.380 nan 0.000 0.489 234 T N 0.762 115.300 114.554 -0.027 0.000 2.685 234 T HA -0.160 4.190 4.350 0.000 0.000 0.268 234 T C 0.472 175.164 174.700 -0.014 0.000 1.034 234 T CA 1.865 63.953 62.100 -0.021 0.000 1.149 234 T CB -0.244 68.595 68.868 -0.049 0.000 0.860 234 T HN 0.533 nan 8.240 nan 0.000 0.449 235 N N -0.826 117.859 118.700 -0.026 0.000 2.377 235 N HA 0.368 5.108 4.740 0.000 0.000 0.259 235 N C -1.182 174.308 175.510 -0.034 0.000 1.332 235 N CA -0.211 52.824 53.050 -0.024 0.000 0.877 235 N CB 1.211 39.677 38.487 -0.035 0.000 1.299 235 N HN 0.253 nan 8.380 nan 0.000 0.501 236 c N 0.741 119.328 118.600 -0.021 0.000 2.924 236 c HA 0.218 4.789 4.570 0.000 0.000 0.400 236 c C -1.423 172.694 174.090 0.046 0.000 1.032 236 c CA -1.020 55.280 56.329 -0.049 0.000 1.236 236 c CB 0.502 42.947 42.510 -0.108 0.000 1.660 236 c HN 0.312 nan 8.230 nan 0.000 0.510 237 D N 5.499 125.986 120.400 0.144 0.000 2.383 237 D HA 0.133 4.773 4.640 0.000 0.000 0.245 237 D C 1.400 177.877 176.300 0.296 0.000 1.263 237 D CA -0.162 53.957 54.000 0.197 0.000 0.936 237 D CB 0.433 41.345 40.800 0.187 0.000 1.053 237 D HN 0.546 nan 8.370 nan 0.000 0.507 238 I N 3.060 123.752 120.570 0.203 0.000 2.163 238 I HA -0.184 3.986 4.170 0.000 0.000 0.243 238 I C 2.271 178.586 176.117 0.330 0.000 1.085 238 I CA 1.227 62.678 61.300 0.252 0.000 1.347 238 I CB -1.146 36.924 38.000 0.117 0.000 1.044 238 I HN 0.473 nan 8.210 nan 0.000 0.408 239 G N 0.405 109.326 108.800 0.201 0.000 2.448 239 G HA2 -0.228 3.733 3.960 0.000 0.000 0.219 239 G HA3 -0.228 3.733 3.960 0.000 0.000 0.219 239 G C 1.698 176.698 174.900 0.167 0.000 1.127 239 G CA 1.063 46.267 45.100 0.175 0.000 0.766 239 G HN 0.538 nan 8.290 nan 0.000 0.552 240 S N -1.031 114.754 115.700 0.143 0.000 2.562 240 S HA 0.068 4.538 4.470 0.000 0.000 0.221 240 S C 1.583 176.098 174.600 -0.142 0.000 0.975 240 S CA 0.305 58.505 58.200 0.000 0.000 0.918 240 S CB -0.367 62.802 63.200 -0.052 0.000 0.772 240 S HN 0.540 nan 8.310 nan 0.000 0.531 241 H N -0.804 118.307 119.070 0.069 0.000 2.705 241 H HA 0.391 4.947 4.556 0.000 0.000 0.269 241 H C -0.936 174.228 175.328 -0.273 0.000 0.998 241 H CA -0.008 55.992 56.048 -0.079 0.000 1.193 241 H CB 0.340 30.059 29.762 -0.071 0.000 1.485 241 H HN 0.397 nan 8.280 nan 0.000 0.521 242 F N 1.910 121.917 119.950 0.095 0.000 2.529 242 F HA 0.180 4.707 4.527 0.000 0.000 0.320 242 F C 0.131 175.968 175.800 0.062 0.000 1.118 242 F CA -1.071 56.980 58.000 0.085 0.000 0.915 242 F CB 1.757 40.823 39.000 0.110 0.000 1.161 242 F HN 0.082 nan 8.300 nan 0.000 0.445 243 D N 1.216 121.724 120.400 0.180 0.000 2.636 243 D HA 0.643 5.283 4.640 0.000 0.000 0.236 243 D C -0.672 175.721 176.300 0.157 0.000 1.176 243 D CA -0.870 53.211 54.000 0.135 0.000 1.081 243 D CB 0.038 40.871 40.800 0.055 0.000 1.213 243 D HN 0.521 nan 8.370 nan 0.000 0.633 244 A N -0.280 122.592 122.820 0.087 0.000 2.454 244 A HA 0.403 4.723 4.320 0.000 0.000 0.260 244 A C -0.446 177.175 177.584 0.061 0.000 1.106 244 A CA -0.283 51.789 52.037 0.058 0.000 0.780 244 A CB -0.666 18.327 19.000 -0.011 0.000 1.044 244 A HN 0.431 nan 8.150 nan 0.000 0.498 245 N N 1.481 120.238 118.700 0.096 0.000 2.319 245 N HA 0.391 5.131 4.740 0.000 0.000 0.305 245 N C -0.926 174.623 175.510 0.064 0.000 1.103 245 N CA -0.589 52.529 53.050 0.113 0.000 0.815 245 N CB 1.400 40.031 38.487 0.239 0.000 1.288 245 N HN 0.714 nan 8.380 nan 0.000 0.493 246 N N 0.052 118.747 118.700 -0.008 0.000 2.493 246 N HA 0.420 5.160 4.740 0.000 0.000 0.275 246 N C -0.295 175.198 175.510 -0.029 0.000 1.186 246 N CA -0.310 52.707 53.050 -0.056 0.000 0.978 246 N CB 1.312 39.694 38.487 -0.176 0.000 1.184 246 N HN 0.402 nan 8.380 nan 0.000 0.487 247 I N 1.533 122.104 120.570 0.002 0.000 2.365 247 I HA 0.294 4.464 4.170 0.000 0.000 0.291 247 I C -0.250 175.813 176.117 -0.089 0.000 1.004 247 I CA -0.211 61.131 61.300 0.070 0.000 1.311 247 I CB 0.489 38.679 38.000 0.317 0.000 1.401 247 I HN 0.258 nan 8.210 nan 0.000 0.491 248 I N 7.233 127.643 120.570 -0.267 0.000 2.545 248 I HA 0.477 4.647 4.170 0.000 0.000 0.292 248 I C -0.671 175.324 176.117 -0.204 0.000 1.040 248 I CA -0.587 60.471 61.300 -0.402 0.000 1.068 248 I CB 2.179 39.575 38.000 -1.007 0.000 1.251 248 I HN 0.378 nan 8.210 nan 0.000 0.424 249 I N 6.720 127.219 120.570 -0.117 0.000 2.447 249 I HA 0.409 4.579 4.170 0.000 0.000 0.287 249 I C -0.721 175.313 176.117 -0.139 0.000 1.023 249 I CA -0.452 60.723 61.300 -0.209 0.000 1.083 249 I CB 1.719 39.421 38.000 -0.497 0.000 1.245 249 I HN 0.658 nan 8.210 nan 0.000 0.434 250 N N 6.224 124.970 118.700 0.078 0.000 2.853 250 N HA 0.617 5.357 4.740 0.000 0.000 0.258 250 N C -1.964 173.759 175.510 0.355 0.000 1.444 250 N CA -0.757 52.388 53.050 0.159 0.000 0.837 250 N CB 2.916 41.467 38.487 0.106 0.000 1.489 250 N HN 0.437 nan 8.380 nan 0.000 0.529 251 L N 0.060 121.449 121.223 0.277 0.000 2.482 251 L HA 0.516 4.856 4.340 0.000 0.000 0.269 251 L C -0.692 176.127 176.870 -0.084 0.000 0.967 251 L CA 0.088 54.975 54.840 0.078 0.000 0.851 251 L CB 1.644 43.726 42.059 0.039 0.000 1.242 251 L HN 0.887 nan 8.230 nan 0.000 0.404 252 T N 3.483 117.871 114.554 -0.276 0.000 2.919 252 T HA 0.779 5.129 4.350 0.000 0.000 0.282 252 T C -1.163 173.206 174.700 -0.553 0.000 1.020 252 T CA -0.214 61.669 62.100 -0.361 0.000 0.994 252 T CB 0.665 69.349 68.868 -0.307 0.000 1.180 252 T HN 0.316 nan 8.240 nan 0.000 0.566 253 F N 0.359 120.291 119.950 -0.030 0.000 2.565 253 F HA 0.542 5.069 4.527 0.000 0.000 0.313 253 F C 1.026 176.872 175.800 0.078 0.000 1.091 253 F CA -0.543 57.468 58.000 0.019 0.000 0.915 253 F CB 0.829 39.762 39.000 -0.112 0.000 1.208 253 F HN 0.867 nan 8.300 nan 0.000 0.453 254 c N 0.662 119.434 118.600 0.286 0.000 0.168 254 c HA 0.131 4.701 4.570 0.000 0.000 0.017 254 c C 1.335 175.587 174.090 0.269 0.000 0.171 254 c CA 0.174 56.600 56.329 0.163 0.000 0.499 254 c CB -1.720 40.825 42.510 0.059 0.000 3.212 254 c HN 1.971 nan 8.230 nan 0.000 1.118 255 G N -0.200 108.729 108.800 0.216 0.000 2.642 255 G HA2 -0.116 3.844 3.960 0.000 0.000 0.231 255 G HA3 -0.116 3.844 3.960 0.000 0.000 0.231 255 G C -0.125 174.972 174.900 0.327 0.000 1.338 255 G CA 0.979 46.266 45.100 0.312 0.000 0.883 255 G HN 1.029 nan 8.290 nan 0.000 0.570 256 D N -1.157 119.509 120.400 0.443 0.000 2.219 256 D HA 0.007 4.647 4.640 0.000 0.000 0.205 256 D C 1.700 178.136 176.300 0.226 0.000 0.970 256 D CA 1.936 56.124 54.000 0.313 0.000 0.851 256 D CB 0.025 41.031 40.800 0.344 0.000 0.943 256 D HN 0.393 nan 8.370 nan 0.000 0.488 257 W N 1.277 122.458 121.300 -0.198 0.000 3.008 257 W HA 0.355 5.015 4.660 -0.000 0.000 0.273 257 W C 2.163 178.426 176.519 -0.428 0.000 1.012 257 W CA 1.051 58.088 57.345 -0.513 0.000 1.885 257 W CB -0.878 27.921 29.460 -1.102 0.000 1.150 257 W HN -0.118 nan 8.180 nan 0.000 0.564 258 A N 0.556 123.026 122.820 -0.583 0.000 2.019 258 A HA 0.037 4.357 4.320 0.000 0.000 0.219 258 A C 2.070 179.604 177.584 -0.084 0.000 1.164 258 A CA 1.887 53.664 52.037 -0.433 0.000 0.644 258 A CB -1.340 17.494 19.000 -0.277 0.000 0.805 258 A HN 0.421 nan 8.150 nan 0.000 0.449 259 G N -1.167 107.625 108.800 -0.013 0.000 2.880 259 G HA2 0.170 4.130 3.960 0.000 0.000 0.209 259 G HA3 0.170 4.130 3.960 0.000 0.000 0.209 259 G C 0.590 175.482 174.900 -0.013 0.000 1.157 259 G CA -0.284 44.795 45.100 -0.035 0.000 0.779 259 G HN 0.619 nan 8.290 nan 0.000 0.539 260 Q N 0.204 120.027 119.800 0.038 0.000 2.286 260 Q HA 0.332 4.672 4.340 0.000 0.000 0.290 260 Q C 1.584 177.629 176.000 0.076 0.000 1.049 260 Q CA -0.029 55.808 55.803 0.056 0.000 0.923 260 Q CB 1.264 30.050 28.738 0.079 0.000 1.183 260 Q HN 0.196 nan 8.270 nan 0.000 0.383 261 A N 2.779 125.638 122.820 0.065 0.000 1.892 261 A HA -0.270 4.051 4.320 0.000 0.000 0.218 261 A C 2.197 179.845 177.584 0.108 0.000 1.188 261 A CA 2.224 54.320 52.037 0.099 0.000 0.631 261 A CB -0.789 18.250 19.000 0.065 0.000 0.822 261 A HN 0.877 nan 8.150 nan 0.000 0.447 262 S N 0.088 115.830 115.700 0.070 0.000 2.370 262 S HA -0.145 4.325 4.470 0.000 0.000 0.226 262 S C 1.873 176.501 174.600 0.047 0.000 1.033 262 S CA 1.571 59.801 58.200 0.050 0.000 1.011 262 S CB -0.769 62.454 63.200 0.038 0.000 0.852 262 S HN 0.514 nan 8.310 nan 0.000 0.457 263 I N -0.029 120.580 120.570 0.064 0.000 2.233 263 I HA -0.008 4.162 4.170 0.000 0.000 0.243 263 I C 2.400 178.534 176.117 0.028 0.000 1.093 263 I CA 1.383 62.706 61.300 0.037 0.000 1.380 263 I CB -0.467 37.560 38.000 0.046 0.000 1.067 263 I HN 0.237 nan 8.210 nan 0.000 0.413 264 F N 2.563 122.461 119.950 -0.086 0.000 2.075 264 F HA -0.232 4.296 4.527 0.000 0.000 0.297 264 F C 2.404 178.150 175.800 -0.090 0.000 1.113 264 F CA 1.807 59.748 58.000 -0.098 0.000 1.218 264 F CB -0.403 38.556 39.000 -0.069 0.000 0.984 264 F HN 0.057 nan 8.300 nan 0.000 0.472 265 N N 0.559 119.272 118.700 0.022 0.000 2.188 265 N HA -0.097 4.643 4.740 0.000 0.000 0.184 265 N C 2.139 177.577 175.510 -0.121 0.000 1.018 265 N CA 1.228 54.222 53.050 -0.092 0.000 0.858 265 N CB -1.207 37.294 38.487 0.023 0.000 0.989 265 N HN 0.477 nan 8.380 nan 0.000 0.426 266 G N 0.784 109.540 108.800 -0.073 0.000 2.475 266 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 266 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 266 G C 1.394 176.227 174.900 -0.112 0.000 1.125 266 G CA 1.015 46.072 45.100 -0.071 0.000 0.755 266 G HN 0.445 nan 8.290 nan 0.000 0.565 267 A N -0.323 122.395 122.820 -0.169 0.000 2.235 267 A HA 0.460 4.780 4.320 0.000 0.000 0.208 267 A C 2.010 179.455 177.584 -0.232 0.000 1.172 267 A CA 1.251 53.169 52.037 -0.199 0.000 0.786 267 A CB -0.529 18.326 19.000 -0.242 0.000 0.804 267 A HN 1.637 nan 8.150 nan 0.000 0.479 268 G N -2.014 106.645 108.800 -0.236 0.000 2.143 268 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 268 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 268 G C 0.152 174.854 174.900 -0.331 0.000 0.981 268 G CA 0.074 45.038 45.100 -0.226 0.000 0.665 268 G HN 0.618 nan 8.290 nan 0.000 0.528 269 c N 2.446 120.707 118.600 -0.564 0.000 2.388 269 c HA 0.658 5.228 4.570 0.000 0.000 0.362 269 c C -1.199 172.527 174.090 -0.606 0.000 1.266 269 c CA -1.284 54.530 56.329 -0.858 0.000 2.028 269 c CB 1.215 42.618 42.510 -1.846 0.000 2.440 269 c HN 0.460 nan 8.230 nan 0.000 0.547 270 P HA 0.467 nan 4.420 nan 0.000 0.290 270 P C 0.353 177.778 177.300 0.208 0.000 1.276 270 P CA 1.041 64.123 63.100 -0.029 0.000 0.808 270 P CB 1.071 32.783 31.700 0.020 0.000 0.966 271 G N 2.658 111.578 108.800 0.200 0.000 2.525 271 G HA2 -0.166 3.794 3.960 0.000 0.000 0.248 271 G HA3 -0.166 3.794 3.960 0.000 0.000 0.248 271 G C -0.202 174.864 174.900 0.277 0.000 1.238 271 G CA 0.092 45.323 45.100 0.219 0.000 0.926 271 G HN 0.902 nan 8.290 nan 0.000 0.574 272 S N -1.316 114.468 115.700 0.142 0.000 2.617 272 S HA 0.482 4.952 4.470 0.000 0.000 0.283 272 S C 1.469 175.892 174.600 -0.295 0.000 1.189 272 S CA 0.521 58.694 58.200 -0.045 0.000 1.036 272 S CB 1.448 64.623 63.200 -0.041 0.000 1.014 272 S HN 1.940 nan 8.310 nan 0.000 0.522 273 c N 2.673 120.777 118.600 -0.826 0.000 2.432 273 c HA -0.033 4.537 4.570 0.000 0.000 0.277 273 c C 2.502 176.409 174.090 -0.305 0.000 1.249 273 c CA 1.011 56.653 56.329 -1.144 0.000 1.725 273 c CB -1.497 40.346 42.510 -1.112 0.000 2.028 273 c HN 0.796 nan 8.230 nan 0.000 0.477 274 V N 0.921 120.722 119.914 -0.188 0.000 2.295 274 V HA -0.187 3.933 4.120 0.000 0.000 0.246 274 V C 2.273 178.352 176.094 -0.024 0.000 1.049 274 V CA 2.613 64.867 62.300 -0.076 0.000 1.024 274 V CB -0.865 30.922 31.823 -0.061 0.000 0.648 274 V HN 0.578 nan 8.190 nan 0.000 0.447 275 D N -1.113 119.285 120.400 -0.004 0.000 2.123 275 D HA -0.247 4.393 4.640 0.000 0.000 0.196 275 D C 1.991 178.345 176.300 0.090 0.000 0.992 275 D CA 1.486 55.508 54.000 0.036 0.000 0.833 275 D CB -0.210 40.621 40.800 0.052 0.000 0.954 275 D HN 0.532 nan 8.370 nan 0.000 0.455 276 Y N 0.193 120.519 120.300 0.044 0.000 2.145 276 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 276 Y C 2.193 178.206 175.900 0.188 0.000 1.145 276 Y CA 1.384 59.572 58.100 0.147 0.000 1.148 276 Y CB -0.338 38.302 38.460 0.299 0.000 0.981 276 Y HN -0.104 nan 8.280 nan 0.000 0.507 277 V N 0.856 120.923 119.914 0.255 0.000 2.427 277 V HA -0.298 3.822 4.120 0.000 0.000 0.248 277 V C 1.999 178.055 176.094 -0.063 0.000 1.051 277 V CA 1.980 64.336 62.300 0.094 0.000 1.048 277 V CB -0.722 31.016 31.823 -0.141 0.000 0.666 277 V HN 0.448 nan 8.190 nan 0.000 0.456 278 N N 0.909 119.574 118.700 -0.060 0.000 2.120 278 N HA -0.113 4.627 4.740 0.000 0.000 0.188 278 N C 1.454 176.928 175.510 -0.061 0.000 1.024 278 N CA 1.397 54.402 53.050 -0.074 0.000 0.852 278 N CB -0.336 38.120 38.487 -0.051 0.000 1.003 278 N HN 0.477 nan 8.380 nan 0.000 0.424 279 N N 0.217 118.877 118.700 -0.067 0.000 2.205 279 N HA 0.090 4.830 4.740 0.000 0.000 0.201 279 N C -0.564 174.868 175.510 -0.130 0.000 1.128 279 N CA 0.075 53.076 53.050 -0.081 0.000 0.867 279 N CB 0.403 38.853 38.487 -0.060 0.000 0.996 279 N HN 0.198 nan 8.380 nan 0.000 0.503 280 N N 1.498 120.085 118.700 -0.188 0.000 2.696 280 N HA 0.157 4.897 4.740 0.000 0.000 0.308 280 N C -1.940 173.491 175.510 -0.132 0.000 1.915 280 N CA -1.037 51.840 53.050 -0.287 0.000 0.906 280 N CB 1.725 39.774 38.487 -0.731 0.000 1.284 280 N HN 0.074 nan 8.380 nan 0.000 0.488 281 P HA -0.189 nan 4.420 nan 0.000 0.216 281 P C 1.536 178.914 177.300 0.131 0.000 1.153 281 P CA 1.524 64.713 63.100 0.149 0.000 0.858 281 P CB 0.152 31.888 31.700 0.059 0.000 0.789 282 S N -0.352 115.358 115.700 0.017 0.000 2.474 282 S HA 0.037 4.507 4.470 0.000 0.000 0.235 282 S C 2.054 176.610 174.600 -0.073 0.000 0.997 282 S CA 0.797 59.014 58.200 0.028 0.000 0.949 282 S CB -1.190 62.013 63.200 0.004 0.000 0.766 282 S HN 0.150 nan 8.310 nan 0.000 0.517 283 A N 0.325 122.982 122.820 -0.271 0.000 2.209 283 A HA 0.337 4.657 4.320 0.000 0.000 0.212 283 A C 1.202 178.436 177.584 -0.584 0.000 1.158 283 A CA 0.347 52.115 52.037 -0.449 0.000 0.742 283 A CB -0.763 17.867 19.000 -0.615 0.000 0.790 283 A HN 0.634 nan 8.150 nan 0.000 0.472 284 F N -1.332 118.698 119.950 0.134 0.000 2.639 284 F HA 0.340 4.867 4.527 -0.000 0.000 0.302 284 F C 2.101 177.985 175.800 0.140 0.000 1.097 284 F CA 0.196 58.309 58.000 0.189 0.000 1.294 284 F CB 0.183 39.321 39.000 0.229 0.000 1.027 284 F HN 0.209 nan 8.300 nan 0.000 0.550 285 A N 0.405 123.287 122.820 0.105 0.000 2.024 285 A HA -0.178 4.142 4.320 0.000 0.000 0.220 285 A C 1.805 179.396 177.584 0.011 0.000 1.164 285 A CA 1.619 53.557 52.037 -0.165 0.000 0.643 285 A CB -0.382 18.528 19.000 -0.150 0.000 0.806 285 A HN 0.310 nan 8.150 nan 0.000 0.451 286 N N -0.310 118.485 118.700 0.158 0.000 2.251 286 N HA 0.237 4.977 4.740 0.000 0.000 0.217 286 N C 0.221 175.865 175.510 0.224 0.000 1.124 286 N CA 0.678 53.881 53.050 0.256 0.000 0.843 286 N CB 0.406 38.999 38.487 0.177 0.000 1.024 286 N HN 0.368 nan 8.380 nan 0.000 0.501 287 A N 1.179 124.179 122.820 0.300 0.000 3.118 287 A HA 0.264 4.584 4.320 0.000 0.000 0.256 287 A C -0.618 177.111 177.584 0.242 0.000 1.667 287 A CA -0.388 51.800 52.037 0.251 0.000 1.338 287 A CB -1.222 18.054 19.000 0.460 0.000 1.127 287 A HN 0.338 nan 8.150 nan 0.000 0.634 288 Y N -4.141 116.204 120.300 0.076 0.000 2.524 288 Y HA 0.701 5.251 4.550 0.000 0.000 0.347 288 Y C -0.936 175.034 175.900 0.116 0.000 1.005 288 Y CA -2.296 55.857 58.100 0.089 0.000 1.025 288 Y CB 0.653 39.143 38.460 0.051 0.000 1.275 288 Y HN 0.237 nan 8.280 nan 0.000 0.460 289 W N 2.641 124.071 121.300 0.218 0.000 2.315 289 W HA 0.385 5.045 4.660 0.000 0.000 0.316 289 W C -0.467 176.219 176.519 0.278 0.000 1.211 289 W CA 0.081 57.523 57.345 0.162 0.000 1.201 289 W CB 1.188 30.693 29.460 0.075 0.000 1.184 289 W HN 0.543 nan 8.180 nan 0.000 0.544 290 D N 4.131 124.849 120.400 0.529 0.000 2.469 290 D HA 0.350 4.990 4.640 0.000 0.000 0.251 290 D C -1.299 175.196 176.300 0.326 0.000 1.173 290 D CA -0.386 53.858 54.000 0.406 0.000 0.882 290 D CB 0.528 41.578 40.800 0.417 0.000 1.129 290 D HN 0.273 nan 8.370 nan 0.000 0.549 291 I N 3.118 123.821 120.570 0.222 0.000 2.378 291 I HA 0.391 4.561 4.170 0.000 0.000 0.291 291 I C 1.244 177.461 176.117 0.168 0.000 0.992 291 I CA -0.642 60.767 61.300 0.181 0.000 1.154 291 I CB 2.099 40.120 38.000 0.035 0.000 1.315 291 I HN 0.480 nan 8.210 nan 0.000 0.448 292 A N 4.492 127.424 122.820 0.188 0.000 1.935 292 A HA 0.158 4.478 4.320 0.000 0.000 0.214 292 A C 0.770 178.499 177.584 0.240 0.000 1.178 292 A CA 1.134 53.281 52.037 0.183 0.000 0.640 292 A CB -0.028 19.053 19.000 0.135 0.000 0.825 292 A HN 0.742 nan 8.150 nan 0.000 0.447 293 S N -2.784 113.087 115.700 0.284 0.000 2.578 293 S HA 0.560 5.030 4.470 0.000 0.000 0.272 293 S C -1.357 173.453 174.600 0.350 0.000 1.145 293 S CA -0.584 57.811 58.200 0.325 0.000 0.835 293 S CB 1.358 64.690 63.200 0.219 0.000 1.104 293 S HN 0.516 nan 8.310 nan 0.000 0.458 294 V N 1.708 121.846 119.914 0.373 0.000 2.531 294 V HA 0.658 4.778 4.120 0.000 0.000 0.301 294 V C -0.433 175.657 176.094 -0.007 0.000 1.034 294 V CA -0.586 61.828 62.300 0.191 0.000 0.865 294 V CB 1.741 33.785 31.823 0.369 0.000 0.995 294 V HN 0.922 nan 8.190 nan 0.000 0.424 295 R N 2.977 123.386 120.500 -0.152 0.000 2.686 295 R HA 0.843 5.183 4.340 0.000 0.000 0.286 295 R C -1.588 174.489 176.300 -0.371 0.000 0.969 295 R CA -0.764 55.127 56.100 -0.348 0.000 0.898 295 R CB 2.681 32.872 30.300 -0.182 0.000 1.183 295 R HN 0.484 nan 8.270 nan 0.000 0.456 296 V N 3.192 122.731 119.914 -0.625 0.000 2.604 296 V HA 0.466 4.586 4.120 0.000 0.000 0.305 296 V C -1.176 174.638 176.094 -0.466 0.000 1.043 296 V CA -0.832 61.202 62.300 -0.445 0.000 0.888 296 V CB 1.487 32.901 31.823 -0.682 0.000 0.995 296 V HN 0.590 nan 8.190 nan 0.000 0.429 297 Y N 2.449 122.683 120.300 -0.111 0.000 2.485 297 Y HA 0.714 5.264 4.550 0.000 0.000 0.345 297 Y C 0.298 176.253 175.900 0.091 0.000 0.998 297 Y CA -0.632 57.465 58.100 -0.006 0.000 1.059 297 Y CB 2.007 40.465 38.460 -0.004 0.000 1.234 297 Y HN 0.571 nan 8.280 nan 0.000 0.461 298 Q N 0.000 120.017 119.800 0.362 0.000 2.315 298 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 298 Q CA 0.000 56.052 55.803 0.415 0.000 1.022 298 Q CB 0.000 28.904 28.738 0.277 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481